(E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid

C12H11F3O2 — CID 82534474

IUPAC(E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid
SMILESCc1ccccc1/C(=C/C(=O)O)CC(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8-4-2-3-5-10(8)9(6-11(16)17)7-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)/b9-6+
InChIKeyAOTMZIVPJUAIPY-RMKNXTFCSA-N
MW244.21 g/mol
LogP3.42
Rot. Bonds3

About (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid

(E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid (PubChem CID 82534474) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid
PubChem CID82534474
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name(E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid
SMILESCc1ccccc1/C(=C/C(=O)O)CC(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8-4-2-3-5-10(8)9(6-11(16)17)7-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)/b9-6+
InChIKeyAOTMZIVPJUAIPY-RMKNXTFCSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.42
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-(2,3-dimethylphenyl)pent-2-enoic acid
CID 82076954
1-(2,3-dimethylphenyl)-3,3,3-trifluoropropan-1-one
CID 62548173
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
3,3,3-trifluoro-1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 51099278
2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
CID 174860800
2-methylimino-2-(2-methylphenyl)acetic acid
CID 148616143
3-(2-methylphenyl)-3-oxopropanal
CID 15648082
N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78865711
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
(E)-3-cyclopentyl-3-(2-methylphenyl)prop-2-enoic acid
CID 82081825
S-(trifluoromethyl) 2-methylbenzenecarbothioate
CID 172699793

Frequently Asked Questions

What is the IUPAC name of (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid?
The IUPAC name of (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid (CID 82534474) is (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid?
The canonical SMILES for (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid is Cc1ccccc1/C(=C/C(=O)O)CC(F)(F)F.
What is the InChIKey of (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid?
The InChIKey is AOTMZIVPJUAIPY-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8-4-2-3-5-10(8)9(6-11(16)17)7-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)/b9-6+.
What are the key properties of (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid?
(E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid has a molecular weight of 244.21 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid is sourced from PubChem (CID 82534474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).