2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid

C14H10BrFN2O3 — CID 61189999

IUPAC2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H10BrFN2O3/c15-8-2-1-3-10(6-8)17-14(21)18-12-7-9(16)4-5-11(12)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyDGPZHXHDNBOUSZ-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.93
Rot. Bonds3

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

2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid (PubChem CID 61189999) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid
PubChem CID61189999
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H10BrFN2O3/c15-8-2-1-3-10(6-8)17-14(21)18-12-7-9(16)4-5-11(12)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyDGPZHXHDNBOUSZ-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-(3-bromophenyl)-3-(2,5-difluorophenyl)urea
CID 3468982
4-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzamide
CID 156854097
1-(4-bromo-2-fluorophenyl)-3-(3-bromophenyl)urea
CID 46859941
2-[(2-bromo-3-fluorobenzoyl)amino]-4-fluorobenzoic acid
CID 81498319
4-bromo-2-[(2,4-difluorobenzoyl)amino]benzoic acid
CID 60917051
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
N-(3-bromophenyl)-2-chloro-4-fluorobenzamide
CID 24699810
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
N'-(3-bromophenyl)-N-(3-fluorophenyl)oxamide
CID 108529598
1-(3-bromophenyl)-3-(2-fluoro-4-methylphenyl)urea
CID 46859946
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411
4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid
CID 63548976

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid (CID 61189999) is 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid is O=C(Nc1cccc(Br)c1)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid?
The InChIKey is DGPZHXHDNBOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-8-2-1-3-10(6-8)17-14(21)18-12-7-9(16)4-5-11(12)13(19)20/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid?
2-[(3-bromophenyl)carbamoylamino]-4-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 2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 61189999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).