3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid

C15H11F3N2O2 — CID 91425564

IUPAC3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
SMILES[H]/N=C/c1cc(C(=O)O)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)11-2-1-3-12(7-11)20-13-5-4-9(14(21)22)6-10(13)8-19/h1-8,19-20H,(H,21,22)/b19-8+
InChIKeyNRLVWTMDWJWVOA-UFWORHAWSA-N
MW308.26 g/mol
LogP4.14
Rot. Bonds4

About 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid

3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 91425564) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
PubChem CID91425564
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
SMILES[H]/N=C/c1cc(C(=O)O)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)11-2-1-3-12(7-11)20-13-5-4-9(14(21)22)6-10(13)8-19/h1-8,19-20H,(H,21,22)/b19-8+
InChIKeyNRLVWTMDWJWVOA-UFWORHAWSA-N
XLogP4.14
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
CID 138680910
2-[5-[2-methanimidoyl-4-(trifluoromethyl)anilino]-3-pyridinyl]propan-2-ol
CID 130239056
2-[3-(trifluoromethyl)anilino]quinoline-7-carboxylic acid
CID 174186287
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 46397739
(E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 142003587

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid (CID 91425564) is 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid is [H]/N=C/c1cc(C(=O)O)ccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is NRLVWTMDWJWVOA-UFWORHAWSA-N. The full InChI is InChI=1S/C15H11F3N2O2/c16-15(17,18)11-2-1-3-12(7-11)20-13-5-4-9(14(21)22)6-10(13)8-19/h1-8,19-20H,(H,21,22)/b19-8+.
What are the key properties of 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid?
3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 308.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 91425564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).