1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane

C16H27F3 — CID 23531411

IUPAC1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane
SMILESCC1CCC(CCC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(11-9-14)16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyLBHKAAKJKKMSEG-UHFFFAOYSA-N
MW276.39 g/mol
LogP5.96
Rot. Bonds3

About 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane

1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 23531411) has the molecular formula C16H27F3 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane
PubChem CID23531411
Molecular FormulaC16H27F3
Molecular Weight276.39 g/mol
Exact Mass276.21
IUPAC Name1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane
SMILESCC1CCC(CCC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(11-9-14)16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyLBHKAAKJKKMSEG-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane (CID 23531411) is 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane is CC1CCC(CCC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is LBHKAAKJKKMSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(11-9-14)16(17,18)19/h12-15H,2-11H2,1H3.
What are the key properties of 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane?
1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane has a molecular weight of 276.39 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 23531411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).