(4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate

C64H59Cl2F11N8O12 — CID 160966146

IUPAC(4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
SMILESCC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NC/C(C=C(N)C(F)(F)F)=N\c1cccc(Cl)c1.Nc1ccc(CO)c(F)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(CO)c(F)c1.O=[N+]([O-])c1ccc(CO)c(F)c1
InChIInChI=1S/C21H17ClF4N2O2.C11H11ClF3N3.C10H11FO2.C8H6FNO4.C7H6FNO3.C7H8FNO/c22-15-2-1-3-16(10-15)28-17(11-20(27-28)21(24,25)26)6-7-18(30)8-13-4-5-14(12-29)19(23)9-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17)11(13,14)15;1-7(13)4-8-2-3-9(6-12)10(11)5-8;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-7-3-6(9(11)12)2-1-5(7)4-10;8-7-3-6(9)2-1-5(7)4-10/h1-5,9-11,29H,6-8,12H2;1-5H,6,16-17H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2/b;10-5?,18-9-;;;;
InChIKeyVVYUKHBGGROJLT-ALCJVGJUSA-N
MW1412.10 g/mol
LogP12.79
Rot. Bonds18

About (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate

(4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate (PubChem CID 160966146) has the molecular formula C64H59Cl2F11N8O12 and a molecular weight of 1412.10 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Name(4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
PubChem CID160966146
Molecular FormulaC64H59Cl2F11N8O12
Molecular Weight1412.10 g/mol
Exact Mass1410.35
IUPAC Name(4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
SMILESCC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NC/C(C=C(N)C(F)(F)F)=N\c1cccc(Cl)c1.Nc1ccc(CO)c(F)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(CO)c(F)c1.O=[N+]([O-])c1ccc(CO)c(F)c1
InChIInChI=1S/C21H17ClF4N2O2.C11H11ClF3N3.C10H11FO2.C8H6FNO4.C7H6FNO3.C7H8FNO/c22-15-2-1-3-16(10-15)28-17(11-20(27-28)21(24,25)26)6-7-18(30)8-13-4-5-14(12-29)19(23)9-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17)11(13,14)15;1-7(13)4-8-2-3-9(6-12)10(11)5-8;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-7-3-6(9(11)12)2-1-5(7)4-10;8-7-3-6(9)2-1-5(7)4-10/h1-5,9-11,29H,6-8,12H2;1-5H,6,16-17H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2/b;10-5?,18-9-;;;;
InChIKeyVVYUKHBGGROJLT-ALCJVGJUSA-N
XLogP12.79
TPSA335.88 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001412.10
LogP ≤ 512.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Amino-2-fluorophenyl)methoxy]ethanol;1-(bromomethyl)-2-fluoro-4-nitrobenzene;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;2-[(2-fluoro-4-methylphenyl)methoxy]ethanol;(2-fluoro-4-nitrophenyl)methanol;2-[(2-fluoro-4-nitrophenyl)methoxy]ethanol;methyl 2-fluoro-4-nitrobenzoate;hydrochloride
CID 157690155
1-(Bromomethyl)-2-fluoro-4-nitrobenzene;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-methoxyethoxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-fluoro-4-(2-methoxyethoxymethyl)aniline;2-fluoro-1-(2-methoxyethoxymethyl)-4-methylbenzene;2-fluoro-1-(2-methoxyethoxymethyl)-4-nitrobenzene;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate;hydrochloride
CID 157691786
(4-Amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
CID 159006484
[1-(3-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride
CID 159720390
(4-Amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
CID 160580449
2-(4-aminophenyl)propane-1,2,3-triol;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride
CID 161496302
4-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-1-(3-fluoro-4-propanoylphenyl)butan-2-one;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate
CID 157228930
4-[4-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid;1-[4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorophenyl]pentan-1-one;2-fluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;phenyl 3-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanoate
CID 159123245
4-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate
CID 159236217
4-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
CID 159499723
1-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate
CID 159509250
2-Chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate
CID 160537273

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
The IUPAC name of (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate (CID 160966146) is (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate.
What is the SMILES notation for (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
The canonical SMILES for (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate is CC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NC/C(C=C(N)C(F)(F)F)=N\c1cccc(Cl)c1.Nc1ccc(CO)c(F)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(CO)c(F)c1.O=[N+]([O-])c1ccc(CO)c(F)c1.
What is the InChIKey of (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
The InChIKey is VVYUKHBGGROJLT-ALCJVGJUSA-N. The full InChI is InChI=1S/C21H17ClF4N2O2.C11H11ClF3N3.C10H11FO2.C8H6FNO4.C7H6FNO3.C7H8FNO/c22-15-2-1-3-16(10-15)28-17(11-20(27-28)21(24,25)26)6-7-18(30)8-13-4-5-14(12-29)19(23)9-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17)11(13,14)15;1-7(13)4-8-2-3-9(6-12)10(11)5-8;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-7-3-6(9(11)12)2-1-5(7)4-10;8-7-3-6(9)2-1-5(7)4-10/h1-5,9-11,29H,6-8,12H2;1-5H,6,16-17H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2/b;10-5?,18-9-;;;;.
What are the key properties of (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
(4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate has a molecular weight of 1412.10 g/mol, XLogP of 12.79, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 160966146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).