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

C16H27F3 — CID 22182867

IUPAC1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyBHUCBQYQFBEPPW-UHFFFAOYSA-N
MW276.39 g/mol
LogP5.96
Rot. Bonds3

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

1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane (PubChem CID 22182867) has the molecular formula C16H27F3 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
PubChem CID22182867
Molecular FormulaC16H27F3
Molecular Weight276.39 g/mol
Exact Mass276.21
IUPAC Name1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyBHUCBQYQFBEPPW-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-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane (CID 22182867) is 1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane is CCCC1CCC(C2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
The InChIKey is BHUCBQYQFBEPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17,18)19/h12-15H,2-11H2,1H3.
What are the key properties of 1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane?
1-propyl-4-[4-(trifluoromethyl)cyclohexyl]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-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 22182867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).