(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid

C11H9F3O3 — CID 171026276

IUPAC(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)ccc(OC(F)F)c1F
InChIInChI=1S/C11H9F3O3/c1-6-7(3-5-9(15)16)2-4-8(10(6)12)17-11(13)14/h2-5,11H,1H3,(H,15,16)/b5-3+
InChIKeyVTAYEXKOGHGTHI-HWKANZROSA-N
MW246.18 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid (PubChem CID 171026276) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
PubChem CID171026276
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)ccc(OC(F)F)c1F
InChIInChI=1S/C11H9F3O3/c1-6-7(3-5-9(15)16)2-4-8(10(6)12)17-11(13)14/h2-5,11H,1H3,(H,15,16)/b5-3+
InChIKeyVTAYEXKOGHGTHI-HWKANZROSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]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-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]prop-2-enoic acid
CID 171026222
(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
CID 171026138
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011272
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
CID 46737624
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid (CID 171026276) is (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid is Cc1c(/C=C/C(=O)O)ccc(OC(F)F)c1F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid?
The InChIKey is VTAYEXKOGHGTHI-HWKANZROSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-6-7(3-5-9(15)16)2-4-8(10(6)12)17-11(13)14/h2-5,11H,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 171026276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).