3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid

C11H10FNO3 — CID 76913953

IUPAC3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCNC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C11H10FNO3/c1-13-11(16)8-3-2-7(9(12)6-8)4-5-10(14)15/h2-6H,1H3,(H,13,16)(H,14,15)
InChIKeySLJXBEZROKQTPT-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.28
Rot. Bonds3

About 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76913953) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76913953
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCNC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C11H10FNO3/c1-13-11(16)8-3-2-7(9(12)6-8)4-5-10(14)15/h2-6H,1H3,(H,13,16)(H,14,15)
InChIKeySLJXBEZROKQTPT-UHFFFAOYSA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-[[3-(methylamino)-3-oxopropyl]carbamoyl]phenyl]prop-2-enoic acid
CID 76927128
3-fluoro-4-formyl-N-methylbenzamide
CID 131572088
3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996648
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76928424
3-[4-(cyclopentylcarbamoyl)-2-fluorophenyl]prop-2-enoic acid
CID 76913934
3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76913960
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76914100
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid (CID 76913953) is 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid is CNC(=O)c1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is SLJXBEZROKQTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-13-11(16)8-3-2-7(9(12)6-8)4-5-10(14)15/h2-6H,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76913953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).