1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane

C16H25F3 — CID 58329705

IUPAC1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane
SMILESCCCC#CC1CCC(CCCCC(F)(F)F)CC1
InChIInChI=1S/C16H25F3/c1-2-3-4-7-14-9-11-15(12-10-14)8-5-6-13-16(17,18)19/h14-15H,2-3,5-6,8-13H2,1H3
InChIKeyVTSFJTCORDCCIU-UHFFFAOYSA-N
MW274.37 g/mol
LogP5.72
Rot. Bonds5

About 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane

1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane (PubChem CID 58329705) has the molecular formula C16H25F3 and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane.

Molecular Properties

Compound Name1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane
PubChem CID58329705
Molecular FormulaC16H25F3
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC Name1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane
SMILESCCCC#CC1CCC(CCCCC(F)(F)F)CC1
InChIInChI=1S/C16H25F3/c1-2-3-4-7-14-9-11-15(12-10-14)8-5-6-13-16(17,18)19/h14-15H,2-3,5-6,8-13H2,1H3
InChIKeyVTSFJTCORDCCIU-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.37
LogP ≤ 55.72
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-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane?
The IUPAC name of 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane (CID 58329705) is 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane.
What is the SMILES notation for 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane?
The canonical SMILES for 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane is CCCC#CC1CCC(CCCCC(F)(F)F)CC1.
What is the InChIKey of 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane?
The InChIKey is VTSFJTCORDCCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3/c1-2-3-4-7-14-9-11-15(12-10-14)8-5-6-13-16(17,18)19/h14-15H,2-3,5-6,8-13H2,1H3.
What are the key properties of 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane?
1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane has a molecular weight of 274.37 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-1-ynyl-4-(5,5,5-trifluoropentyl)cyclohexane is sourced from PubChem (CID 58329705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).