(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid

C11H10F2O2 — CID 116991834

IUPAC(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
SMILESCC(F)(F)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H10F2O2/c1-11(12,13)9-5-2-8(3-6-9)4-7-10(14)15/h2-7H,1H3,(H,14,15)/b7-4+
InChIKeyWJFPCHQCRVQSPT-QPJJXVBHSA-N
MW212.19 g/mol
LogP2.90
Rot. Bonds3

About (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid

(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid (PubChem CID 116991834) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
PubChem CID116991834
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Name(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
SMILESCC(F)(F)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H10F2O2/c1-11(12,13)9-5-2-8(3-6-9)4-7-10(14)15/h2-7H,1H3,(H,14,15)/b7-4+
InChIKeyWJFPCHQCRVQSPT-QPJJXVBHSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
CID 116992074
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
CID 175600586
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid (CID 116991834) is (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid is CC(F)(F)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid?
The InChIKey is WJFPCHQCRVQSPT-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-11(12,13)9-5-2-8(3-6-9)4-7-10(14)15/h2-7H,1H3,(H,14,15)/b7-4+.
What are the key properties of (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid has a molecular weight of 212.19 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 116991834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).