1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane

C13H20ClF3 — CID 139602785

IUPAC1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
SMILESFC(F)(F)C1CCC(C2CCC(Cl)CC2)CC1
InChIInChI=1S/C13H20ClF3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17/h9-12H,1-8H2
InChIKeyMGJYUGLXLYPXOE-UHFFFAOYSA-N
MW268.75 g/mol
LogP5.15
Rot. Bonds1

About 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane

1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane (PubChem CID 139602785) has the molecular formula C13H20ClF3 and a molecular weight of 268.75 g/mol. Its IUPAC name is 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
PubChem CID139602785
Molecular FormulaC13H20ClF3
Molecular Weight268.75 g/mol
Exact Mass268.12
IUPAC Name1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
SMILESFC(F)(F)C1CCC(C2CCC(Cl)CC2)CC1
InChIInChI=1S/C13H20ClF3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17/h9-12H,1-8H2
InChIKeyMGJYUGLXLYPXOE-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.75
LogP ≤ 55.15
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-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane (CID 139602785) is 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane is FC(F)(F)C1CCC(C2CCC(Cl)CC2)CC1.
What is the InChIKey of 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
The InChIKey is MGJYUGLXLYPXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17/h9-12H,1-8H2.
What are the key properties of 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane has a molecular weight of 268.75 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 139602785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).