[4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid

C34H26F12N4O11 — CID 158244103

IUPAC[4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid
SMILESCOC(=O)c1ccc(N)cc1C(F)(F)F.COC(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.Nc1ccc(CO)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H6F3NO4.C9H8F3NO2.C8H4F3NO4.C8H8F3NO/c1-17-8(14)6-3-2-5(13(15)16)4-7(6)9(10,11)12;1-15-8(14)6-3-2-5(13)4-7(6)9(10,11)12;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;9-8(10,11)7-3-6(12)2-1-5(7)4-13/h2-4H,1H3;2-4H,13H2,1H3;1-3H,(H,13,14);1-3,13H,4,12H2
InChIKeyGFXHVYXAJHGEMU-UHFFFAOYSA-N
MW894.57 g/mol
LogP8.57
Rot. Bonds6

About [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid

[4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid (PubChem CID 158244103) has the molecular formula C34H26F12N4O11 and a molecular weight of 894.57 g/mol. Its IUPAC name is [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name[4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid
PubChem CID158244103
Molecular FormulaC34H26F12N4O11
Molecular Weight894.57 g/mol
Exact Mass894.14
IUPAC Name[4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid
SMILESCOC(=O)c1ccc(N)cc1C(F)(F)F.COC(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.Nc1ccc(CO)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H6F3NO4.C9H8F3NO2.C8H4F3NO4.C8H8F3NO/c1-17-8(14)6-3-2-5(13(15)16)4-7(6)9(10,11)12;1-15-8(14)6-3-2-5(13)4-7(6)9(10,11)12;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;9-8(10,11)7-3-6(12)2-1-5(7)4-13/h2-4H,1H3;2-4H,13H2,1H3;1-3H,(H,13,14);1-3,13H,4,12H2
InChIKeyGFXHVYXAJHGEMU-UHFFFAOYSA-N
XLogP8.57
TPSA248.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.57
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid?
The IUPAC name of [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid (CID 158244103) is [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid is COC(=O)c1ccc(N)cc1C(F)(F)F.COC(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.Nc1ccc(CO)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid?
The InChIKey is GFXHVYXAJHGEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4.C9H8F3NO2.C8H4F3NO4.C8H8F3NO/c1-17-8(14)6-3-2-5(13(15)16)4-7(6)9(10,11)12;1-15-8(14)6-3-2-5(13)4-7(6)9(10,11)12;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;9-8(10,11)7-3-6(12)2-1-5(7)4-13/h2-4H,1H3;2-4H,13H2,1H3;1-3H,(H,13,14);1-3,13H,4,12H2.
What are the key properties of [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid?
[4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid has a molecular weight of 894.57 g/mol, XLogP of 8.57, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(trifluoromethyl)phenyl]methanol;methyl 4-amino-2-(trifluoromethyl)benzoate;methyl 4-nitro-2-(trifluoromethyl)benzoate;4-nitro-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158244103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).