(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 — IUPAC name, SMILES, InChIKey & properties

Name: (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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (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

(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 (PubChem CID 159006484) has the molecular formula C64H57Cl2F11N8O12 and a molecular weight of 1410.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	159006484
Molecular Formula	C64H57Cl2F11N8O12
Molecular Weight	1410.09 g/mol
Exact Mass	1408.33
IUPAC Name	(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
SMILES	CC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NCc1cc(C(F)(F)F)nn1-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
InChI	InChI=1S/C21H17ClF4N2O2.C11H9ClF3N3.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(17-18)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,6,16H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2
InChIKey	JRZDOWZZAGADMF-UHFFFAOYSA-N
XLogP	13.02
TPSA	315.32 Å²
H-Bond Donors	6
H-Bond Acceptors	18
Rotatable Bonds	17
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.09
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NCc1cc(C(F)(F)F)nn1-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;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?

The InChIKey is JRZDOWZZAGADMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O2.C11H9ClF3N3.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(17-18)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,6,16H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2.

What are the key properties of (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?

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159006484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).