(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid

C13H12ClF3O2 — CID 82534887

IUPAC(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)/C=C(\CCCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H12ClF3O2/c14-11-6-4-9(5-7-11)2-1-3-10(8-12(18)19)13(15,16)17/h4-8H,1-3H2,(H,18,19)/b10-8+
InChIKeyKCQLFTQAOGXNQG-CSKARUKUSA-N
MW292.68 g/mol
LogP4.24
Rot. Bonds5

About (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid

(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid (PubChem CID 82534887) has the molecular formula C13H12ClF3O2 and a molecular weight of 292.68 g/mol. Its IUPAC name is (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid
PubChem CID82534887
Molecular FormulaC13H12ClF3O2
Molecular Weight292.68 g/mol
Exact Mass292.05
IUPAC Name(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)/C=C(\CCCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H12ClF3O2/c14-11-6-4-9(5-7-11)2-1-3-10(8-12(18)19)13(15,16)17/h4-8H,1-3H2,(H,18,19)/b10-8+
InChIKeyKCQLFTQAOGXNQG-CSKARUKUSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 54.24
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)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid
CID 82534886
6-(4-chlorophenyl)hex-1-en-3-one
CID 145267913
5-(4-chlorophenyl)pentanoyl fluoride
CID 142840558
5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one
CID 159945901
(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
CID 68536678
[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene
CID 125475994
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
9-(4-chlorophenyl)-2-methylidenenonanoic acid
CID 20544233
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid?
The IUPAC name of (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid (CID 82534887) is (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid.
What is the SMILES notation for (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid?
The canonical SMILES for (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid is O=C(O)/C=C(\CCCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid?
The InChIKey is KCQLFTQAOGXNQG-CSKARUKUSA-N. The full InChI is InChI=1S/C13H12ClF3O2/c14-11-6-4-9(5-7-11)2-1-3-10(8-12(18)19)13(15,16)17/h4-8H,1-3H2,(H,18,19)/b10-8+.
What are the key properties of (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid?
(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid has a molecular weight of 292.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid is sourced from PubChem (CID 82534887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).