1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene

C14H18F6S — CID 167148404

IUPAC1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene
SMILESFC(F)(F)C1=CCC(SC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H18F6S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20/h1,10-12H,2-8H2
InChIKeyKPKHDCGCZAZDQM-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.88
Rot. Bonds2

About 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene

1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene (PubChem CID 167148404) has the molecular formula C14H18F6S and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene
PubChem CID167148404
Molecular FormulaC14H18F6S
Molecular Weight332.35 g/mol
Exact Mass332.10
IUPAC Name1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene
SMILESFC(F)(F)C1=CCC(SC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H18F6S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20/h1,10-12H,2-8H2
InChIKeyKPKHDCGCZAZDQM-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene?
The IUPAC name of 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene (CID 167148404) is 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene.
What is the SMILES notation for 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene?
The canonical SMILES for 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene is FC(F)(F)C1=CCC(SC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene?
The InChIKey is KPKHDCGCZAZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20/h1,10-12H,2-8H2.
What are the key properties of 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene?
1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene has a molecular weight of 332.35 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexyl]sulfanylcyclohexene is sourced from PubChem (CID 167148404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).