4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene

C13H11ClF4 — CID 107290349

IUPAC4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESFc1cc(C2=CC(Cl)CCC2)ccc1C(F)(F)F
InChIInChI=1S/C13H11ClF4/c14-10-3-1-2-8(6-10)9-4-5-11(12(15)7-9)13(16,17)18/h4-7,10H,1-3H2
InChIKeyLLSBEPIMDUPSNB-UHFFFAOYSA-N
MW278.68 g/mol
LogP5.02
Rot. Bonds1

About 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene

4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 107290349) has the molecular formula C13H11ClF4 and a molecular weight of 278.68 g/mol. Its IUPAC name is 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID107290349
Molecular FormulaC13H11ClF4
Molecular Weight278.68 g/mol
Exact Mass278.05
IUPAC Name4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESFc1cc(C2=CC(Cl)CCC2)ccc1C(F)(F)F
InChIInChI=1S/C13H11ClF4/c14-10-3-1-2-8(6-10)9-4-5-11(12(15)7-9)13(16,17)18/h4-7,10H,1-3H2
InChIKeyLLSBEPIMDUPSNB-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.68
LogP ≤ 55.02
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 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene (CID 107290349) is 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene is Fc1cc(C2=CC(Cl)CCC2)ccc1C(F)(F)F.
What is the InChIKey of 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is LLSBEPIMDUPSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF4/c14-10-3-1-2-8(6-10)9-4-5-11(12(15)7-9)13(16,17)18/h4-7,10H,1-3H2.
What are the key properties of 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 278.68 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 107290349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).