4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid

C15H13BrFNO2 — CID 81436392

IUPAC4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-6-11(15(19)20)3-5-14(9)18-8-10-2-4-12(16)13(17)7-10/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyXRYZETSHMKWCSC-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.21
Rot. Bonds4

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

4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid (PubChem CID 81436392) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
PubChem CID81436392
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-6-11(15(19)20)3-5-14(9)18-8-10-2-4-12(16)13(17)7-10/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyXRYZETSHMKWCSC-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 81436141
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid (CID 81436392) is 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1ccc(Br)c(F)c1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is XRYZETSHMKWCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-6-11(15(19)20)3-5-14(9)18-8-10-2-4-12(16)13(17)7-10/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid?
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 338.18 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 81436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).