(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid

C11H8ClF3O2 — CID 83661379

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8ClF3O2/c1-6(10(16)17)4-7-2-3-9(12)8(5-7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+
InChIKeyBCHURBJTDFPZMI-GQCTYLIASA-N
MW264.63 g/mol
LogP3.85
Rot. Bonds2

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 83661379) has the molecular formula C11H8ClF3O2 and a molecular weight of 264.63 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID83661379
Molecular FormulaC11H8ClF3O2
Molecular Weight264.63 g/mol
Exact Mass264.02
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8ClF3O2/c1-6(10(16)17)4-7-2-3-9(12)8(5-7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+
InChIKeyBCHURBJTDFPZMI-GQCTYLIASA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
CID 67745251
2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 69197152
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491
(E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67587170
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873034
(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
CID 23193063
3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
CID 69361395

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid (CID 83661379) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is BCHURBJTDFPZMI-GQCTYLIASA-N. The full InChI is InChI=1S/C11H8ClF3O2/c1-6(10(16)17)4-7-2-3-9(12)8(5-7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 264.63 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 83661379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).