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

C22H35F3 — CID 54036020

IUPAC1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H35F3/c1-2-3-4-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-6-17-22(23,24)25/h18-21H,2-4,6-7,9-17H2,1H3
InChIKeyLIZLCAMEOVEICI-UHFFFAOYSA-N
MW356.52 g/mol
LogP7.53
Rot. Bonds6

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

1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane (PubChem CID 54036020) has the molecular formula C22H35F3 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
PubChem CID54036020
Molecular FormulaC22H35F3
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H35F3/c1-2-3-4-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-6-17-22(23,24)25/h18-21H,2-4,6-7,9-17H2,1H3
InChIKeyLIZLCAMEOVEICI-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane (CID 54036020) is 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane is CCCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The InChIKey is LIZLCAMEOVEICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3/c1-2-3-4-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-6-17-22(23,24)25/h18-21H,2-4,6-7,9-17H2,1H3.
What are the key properties of 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane has a molecular weight of 356.52 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 54036020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).