2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid

C18H12F6O2 — CID 141194647

IUPAC2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C(=O)O)=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F6O2/c1-10(16(25)26)15(11-2-6-13(7-3-11)17(19,20)21)12-4-8-14(9-5-12)18(22,23)24/h2-9H,1H3,(H,25,26)
InChIKeyMSWFWORQCYQHLC-UHFFFAOYSA-N
MW374.28 g/mol
LogP5.63
Rot. Bonds3

About 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid

2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 141194647) has the molecular formula C18H12F6O2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID141194647
Molecular FormulaC18H12F6O2
Molecular Weight374.28 g/mol
Exact Mass374.07
IUPAC Name2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C(=O)O)=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F6O2/c1-10(16(25)26)15(11-2-6-13(7-3-11)17(19,20)21)12-4-8-14(9-5-12)18(22,23)24/h2-9H,1H3,(H,25,26)
InChIKeyMSWFWORQCYQHLC-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-3,3-bis[4-(trifluoromethyl)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

(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
N-methyl-4-(trifluoromethyl)benzenecarboximidate
CID 58832425
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
CID 161391832
CID 161391832
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 141194647) is 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(C(=O)O)=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is MSWFWORQCYQHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6O2/c1-10(16(25)26)15(11-2-6-13(7-3-11)17(19,20)21)12-4-8-14(9-5-12)18(22,23)24/h2-9H,1H3,(H,25,26).
What are the key properties of 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 374.28 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 141194647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).