3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid

C11H10FNO3 — CID 70364577

IUPAC3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10-4-2-8(6-9(10)12)3-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyCOSHTCJBOBWBGQ-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.88
Rot. Bonds3

About 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid

3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid (PubChem CID 70364577) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
PubChem CID70364577
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10-4-2-8(6-9(10)12)3-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyCOSHTCJBOBWBGQ-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
(E)-3-[3-fluoro-4-[(3-methylimidazole-4-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103512016
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 109375031
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid (CID 70364577) is 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid is CC(=O)Nc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid?
The InChIKey is COSHTCJBOBWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-7(14)13-10-4-2-8(6-9(10)12)3-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid?
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 70364577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).