1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane

C20H31F3 — CID 54368068

IUPAC1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C20H31F3/c1-2-5-16-7-11-18(12-8-16)19-13-9-17(10-14-19)6-3-4-15-20(21,22)23/h16-19H,2,4-5,7-15H2,1H3
InChIKeyUREKFVXEXFYFMB-UHFFFAOYSA-N
MW328.46 g/mol
LogP6.75
Rot. Bonds4

About 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane

1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane (PubChem CID 54368068) has the molecular formula C20H31F3 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
PubChem CID54368068
Molecular FormulaC20H31F3
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C20H31F3/c1-2-5-16-7-11-18(12-8-16)19-13-9-17(10-14-19)6-3-4-15-20(21,22)23/h16-19H,2,4-5,7-15H2,1H3
InChIKeyUREKFVXEXFYFMB-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane (CID 54368068) is 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane is CCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The InChIKey is UREKFVXEXFYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3/c1-2-5-16-7-11-18(12-8-16)19-13-9-17(10-14-19)6-3-4-15-20(21,22)23/h16-19H,2,4-5,7-15H2,1H3.
What are the key properties of 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane has a molecular weight of 328.46 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 54368068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).