4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid

C14H11BrFNO2 — CID 43321686

IUPAC4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)ccc2F)cc1
InChIInChI=1S/C14H11BrFNO2/c15-11-3-6-13(16)10(7-11)8-17-12-4-1-9(2-5-12)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyTXEWGPNQFNVWKJ-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.90
Rot. Bonds4

About 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid

4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid (PubChem CID 43321686) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
PubChem CID43321686
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC Name4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)ccc2F)cc1
InChIInChI=1S/C14H11BrFNO2/c15-11-3-6-13(16)10(7-11)8-17-12-4-1-9(2-5-12)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyTXEWGPNQFNVWKJ-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
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3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
CID 107452712
[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]methanol
CID 112706584
N-[5-[(5-bromo-2-fluorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 60927782
4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674318
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid
CID 11537371
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid (CID 43321686) is 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2cc(Br)ccc2F)cc1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid?
The InChIKey is TXEWGPNQFNVWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c15-11-3-6-13(16)10(7-11)8-17-12-4-1-9(2-5-12)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid?
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid has a molecular weight of 324.15 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 43321686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).