(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid

C14H15F3O2 — CID 82093337

IUPAC(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESCC(C)(C)/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)11(8-12(18)19)9-4-6-10(7-5-9)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8-
InChIKeyLSXMHHCSZUABJV-FLIBITNWSA-N
MW272.27 g/mol
LogP4.22
Rot. Bonds2

About (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid

(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (PubChem CID 82093337) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
PubChem CID82093337
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESCC(C)(C)/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)11(8-12(18)19)9-4-6-10(7-5-9)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8-
InChIKeyLSXMHHCSZUABJV-FLIBITNWSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.22
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

(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
CID 91927248
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
CID 161391832
CID 161391832
N-(2-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 113091749

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The IUPAC name of (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (CID 82093337) is (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is CC(C)(C)/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The InChIKey is LSXMHHCSZUABJV-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-13(2,3)11(8-12(18)19)9-4-6-10(7-5-9)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8-.
What are the key properties of (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid has a molecular weight of 272.27 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 82093337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).