4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid

C15H11BrFNO3 — CID 63189951

IUPAC4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid
SMILESO=C(Cc1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H11BrFNO3/c16-11-4-1-9(2-5-11)7-14(19)18-13-6-3-10(15(20)21)8-12(13)17/h1-6,8H,7H2,(H,18,19)(H,20,21)
InChIKeyMSLCEZJNJNCSOR-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.47
Rot. Bonds4

About 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid

4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid (PubChem CID 63189951) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid
PubChem CID63189951
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid
SMILESO=C(Cc1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H11BrFNO3/c16-11-4-1-9(2-5-11)7-14(19)18-13-6-3-10(15(20)21)8-12(13)17/h1-6,8H,7H2,(H,18,19)(H,20,21)
InChIKeyMSLCEZJNJNCSOR-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
2-(4-bromophenyl)-N-(2,4-difluorophenyl)acetamide
CID 884138
4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
CID 63190194
4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid
CID 63565174
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
2-(4-bromophenyl)-N-(4-fluoro-2-iodophenyl)acetamide
CID 79765971
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid
CID 63190269
4-[(4-bromo-2-chlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190056
N-(4-bromo-2-chlorophenyl)-2-(4-bromophenyl)acetamide
CID 7924446
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid (CID 63189951) is 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid is O=C(Cc1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid?
The InChIKey is MSLCEZJNJNCSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-11-4-1-9(2-5-11)7-14(19)18-13-6-3-10(15(20)21)8-12(13)17/h1-6,8H,7H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid?
4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid has a molecular weight of 352.16 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63189951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).