4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid

C15H9F4NO2 — CID 23333930

IUPAC4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(/N=C(\F)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H9F4NO2/c16-13(9-4-2-1-3-5-9)20-10-6-7-11(14(21)22)12(8-10)15(17,18)19/h1-8H,(H,21,22)/b20-13-
InChIKeyFTJHXKMXQVKXMB-MOSHPQCFSA-N
MW311.23 g/mol
LogP4.45
Rot. Bonds3

About 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid

4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 23333930) has the molecular formula C15H9F4NO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid
PubChem CID23333930
Molecular FormulaC15H9F4NO2
Molecular Weight311.23 g/mol
Exact Mass311.06
IUPAC Name4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(/N=C(\F)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H9F4NO2/c16-13(9-4-2-1-3-5-9)20-10-6-7-11(14(21)22)12(8-10)15(17,18)19/h1-8H,(H,21,22)/b20-13-
InChIKeyFTJHXKMXQVKXMB-MOSHPQCFSA-N
XLogP4.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(benzylideneamino)benzoic Acid
CID 687887
4-Amino-2-methylbenzoic acid
CID 241632
4-(4-Tert-butylbenzylideneamino)benzoic acid
CID 45483280
4-[(3,4-Diethylphenyl)diazenyl]benzoic acid
CID 13655814
4-Nitro-2-(trifluoromethyl)benzoic acid
CID 2782737
4-amino-2-(trifluoromethyl)benzoic Acid
CID 3836325
3'-Methylazobenzene-4-carboxylic acid
CID 563564
4-Carboxy-N-(4-isopropylbenzylidene)aniline
CID 707359
5-Amino-biphenyl-2-carboxylic acid
CID 23207406
4-{(E)-[3,4-Di(propan-2-yl)phenyl]diazenyl}benzoic acid
CID 13632715
4-(Fluoren-9-ylideneamino)benzoic acid
CID 229458
4-[(3-Ethylphenyl)diazenyl]benzoic acid
CID 13632711

Frequently Asked Questions

What is the IUPAC name of 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid (CID 23333930) is 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(/N=C(\F)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is FTJHXKMXQVKXMB-MOSHPQCFSA-N. The full InChI is InChI=1S/C15H9F4NO2/c16-13(9-4-2-1-3-5-9)20-10-6-7-11(14(21)22)12(8-10)15(17,18)19/h1-8H,(H,21,22)/b20-13-.
What are the key properties of 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid?
4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 311.23 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 23333930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).