1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene

C16H17ClF4 — CID 115350760

IUPAC1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(/C=C(/CCl)C2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF4/c17-10-13(12-4-2-1-3-5-12)6-11-7-14(16(19,20)21)9-15(18)8-11/h6-9,12H,1-5,10H2/b13-6-
InChIKeyDTYGKWLLLYIXHB-MLPAPPSSSA-N
MW320.76 g/mol
LogP6.05
Rot. Bonds3

About 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene

1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene (PubChem CID 115350760) has the molecular formula C16H17ClF4 and a molecular weight of 320.76 g/mol. Its IUPAC name is 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene
PubChem CID115350760
Molecular FormulaC16H17ClF4
Molecular Weight320.76 g/mol
Exact Mass320.10
IUPAC Name1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(/C=C(/CCl)C2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF4/c17-10-13(12-4-2-1-3-5-12)6-11-7-14(16(19,20)21)9-15(18)8-11/h6-9,12H,1-5,10H2/b13-6-
InChIKeyDTYGKWLLLYIXHB-MLPAPPSSSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.76
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene (CID 115350760) is 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene is Fc1cc(/C=C(/CCl)C2CCCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene?
The InChIKey is DTYGKWLLLYIXHB-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H17ClF4/c17-10-13(12-4-2-1-3-5-12)6-11-7-14(16(19,20)21)9-15(18)8-11/h6-9,12H,1-5,10H2/b13-6-.
What are the key properties of 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene?
1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene has a molecular weight of 320.76 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-3-fluoro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 115350760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).