1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane

C17H27F3 — CID 19961265

IUPAC1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2(C(F)=C(F)F)CCCCC2)CC1
InChIInChI=1S/C17H27F3/c1-2-6-13-7-9-14(10-8-13)17(15(18)16(19)20)11-4-3-5-12-17/h13-14H,2-12H2,1H3
InChIKeyKKRVEBTZLLUTQK-UHFFFAOYSA-N
MW288.40 g/mol
LogP6.62
Rot. Bonds4

About 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane

1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane (PubChem CID 19961265) has the molecular formula C17H27F3 and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
PubChem CID19961265
Molecular FormulaC17H27F3
Molecular Weight288.40 g/mol
Exact Mass288.21
IUPAC Name1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2(C(F)=C(F)F)CCCCC2)CC1
InChIInChI=1S/C17H27F3/c1-2-6-13-7-9-14(10-8-13)17(15(18)16(19)20)11-4-3-5-12-17/h13-14H,2-12H2,1H3
InChIKeyKKRVEBTZLLUTQK-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.40
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane (CID 19961265) is 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane is CCCC1CCC(C2(C(F)=C(F)F)CCCCC2)CC1.
What is the InChIKey of 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
The InChIKey is KKRVEBTZLLUTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3/c1-2-6-13-7-9-14(10-8-13)17(15(18)16(19)20)11-4-3-5-12-17/h13-14H,2-12H2,1H3.
What are the key properties of 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane has a molecular weight of 288.40 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[1-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19961265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).