4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid

C14H10BrFN2O3 — CID 63190194

IUPAC4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H10BrFN2O3/c15-9-2-4-10(5-3-9)17-14(21)18-12-6-1-8(13(19)20)7-11(12)16/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyQBUVPMACQGQSEA-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.93
Rot. Bonds3

About 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid

4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid (PubChem CID 63190194) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
PubChem CID63190194
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H10BrFN2O3/c15-9-2-4-10(5-3-9)17-14(21)18-12-6-1-8(13(19)20)7-11(12)16/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyQBUVPMACQGQSEA-UHFFFAOYSA-N
XLogP3.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
1-(4-bromo-2-fluorophenyl)-3-(4-chlorophenyl)urea
CID 897820
4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid
CID 63189951
3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
CID 63189842
4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 63190153
1-(4-bromo-2-fluorophenyl)-3-(3-bromophenyl)urea
CID 46859941
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
4-[(4-bromo-2-chlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190056
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 68919039
3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 1297024
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid (CID 63190194) is 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid is O=C(Nc1ccc(Br)cc1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid?
The InChIKey is QBUVPMACQGQSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-9-2-4-10(5-3-9)17-14(21)18-12-6-1-8(13(19)20)7-11(12)16/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid?
4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid has a molecular weight of 353.15 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 63190194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).