3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid

C16H13BrFNO3 — CID 59297703

IUPAC3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1cc(Br)cc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3/c1-9(10-2-4-14(18)5-3-10)19-15(20)11-6-12(16(21)22)8-13(17)7-11/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyJSIOYBFCWDYZRM-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.78
Rot. Bonds4

About 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid

3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid (PubChem CID 59297703) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid
PubChem CID59297703
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1cc(Br)cc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3/c1-9(10-2-4-14(18)5-3-10)19-15(20)11-6-12(16(21)22)8-13(17)7-11/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyJSIOYBFCWDYZRM-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid (CID 59297703) is 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid is CC(NC(=O)c1cc(Br)cc(C(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid?
The InChIKey is JSIOYBFCWDYZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-9(10-2-4-14(18)5-3-10)19-15(20)11-6-12(16(21)22)8-13(17)7-11/h2-9H,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid?
3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid has a molecular weight of 366.19 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 59297703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).