[3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid

C50H39F18N3O12 — CID 159165918

IUPAC[3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid
SMILESCc1cc(C=O)ccc1C(F)(F)F.Cc1cc(CO)ccc1C(F)(F)F.Nc1cc(CO)ccc1C(F)(F)F.O=C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.O=C(O)c1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1cc(CO)ccc1C(F)(F)F
InChIInChI=1S/C9H9F3O.C9H7F3O.C8H4F3NO4.C8H6F3NO3.C8H8F3NO.C8H5F3O2/c2*1-6-4-7(5-13)2-3-8(6)9(10,11)12;9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16;9-8(10,11)6-2-1-5(4-13)3-7(6)12(14)15;9-8(10,11)6-2-1-5(4-13)3-7(6)12;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h2-4,13H,5H2,1H3;2-5H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-3,13H,4,12H2;1-4H,(H,12,13)
InChIKeyKLBKSSHWLDEQEW-UHFFFAOYSA-N
MW1215.83 g/mol
LogP13.93
Rot. Bonds8

About [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid

[3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid (PubChem CID 159165918) has the molecular formula C50H39F18N3O12 and a molecular weight of 1215.83 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid
PubChem CID159165918
Molecular FormulaC50H39F18N3O12
Molecular Weight1215.83 g/mol
Exact Mass1215.22
IUPAC Name[3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid
SMILESCc1cc(C=O)ccc1C(F)(F)F.Cc1cc(CO)ccc1C(F)(F)F.Nc1cc(CO)ccc1C(F)(F)F.O=C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.O=C(O)c1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1cc(CO)ccc1C(F)(F)F
InChIInChI=1S/C9H9F3O.C9H7F3O.C8H4F3NO4.C8H6F3NO3.C8H8F3NO.C8H5F3O2/c2*1-6-4-7(5-13)2-3-8(6)9(10,11)12;9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16;9-8(10,11)6-2-1-5(4-13)3-7(6)12(14)15;9-8(10,11)6-2-1-5(4-13)3-7(6)12;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h2-4,13H,5H2,1H3;2-5H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-3,13H,4,12H2;1-4H,(H,12,13)
InChIKeyKLBKSSHWLDEQEW-UHFFFAOYSA-N
XLogP13.93
TPSA264.66 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001215.83
LogP ≤ 513.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid?
The IUPAC name of [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid (CID 159165918) is [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid?
The canonical SMILES for [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid is Cc1cc(C=O)ccc1C(F)(F)F.Cc1cc(CO)ccc1C(F)(F)F.Nc1cc(CO)ccc1C(F)(F)F.O=C(O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.O=C(O)c1ccc(C(F)(F)F)cc1.O=[N+]([O-])c1cc(CO)ccc1C(F)(F)F.
What is the InChIKey of [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid?
The InChIKey is KLBKSSHWLDEQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O.C9H7F3O.C8H4F3NO4.C8H6F3NO3.C8H8F3NO.C8H5F3O2/c2*1-6-4-7(5-13)2-3-8(6)9(10,11)12;9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16;9-8(10,11)6-2-1-5(4-13)3-7(6)12(14)15;9-8(10,11)6-2-1-5(4-13)3-7(6)12;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h2-4,13H,5H2,1H3;2-5H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-3,13H,4,12H2;1-4H,(H,12,13).
What are the key properties of [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid?
[3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid has a molecular weight of 1215.83 g/mol, XLogP of 13.93, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159165918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).