3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid

C15H13ClFNO2 — CID 114487403

IUPAC3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cccc(Cl)c1F
InChIInChI=1S/C15H13ClFNO2/c1-9-5-6-10(15(19)20)7-13(9)18-8-11-3-2-4-12(16)14(11)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyZDABHVAZTAFFKZ-UHFFFAOYSA-N
MW293.73 g/mol
LogP4.10
Rot. Bonds4

About 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid

3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid (PubChem CID 114487403) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
PubChem CID114487403
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cccc(Cl)c1F
InChIInChI=1S/C15H13ClFNO2/c1-9-5-6-10(15(19)20)7-13(9)18-8-11-3-2-4-12(16)14(11)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyZDABHVAZTAFFKZ-UHFFFAOYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
3-[(3-chloro-2-fluorophenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 115744032
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
3-[(2-chloro-6-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432293
N-[(3-chloro-2-fluorophenyl)methyl]-4-methylthiophen-3-amine
CID 115751730

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid (CID 114487403) is 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1cccc(Cl)c1F.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is ZDABHVAZTAFFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-9-5-6-10(15(19)20)7-13(9)18-8-11-3-2-4-12(16)14(11)17/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid?
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 293.73 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 114487403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).