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

C23H37F3 — CID 54016343

IUPAC1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H37F3/c1-2-3-4-5-8-19-10-14-21(15-11-19)22-16-12-20(13-17-22)9-6-7-18-23(24,25)26/h19-22H,2-5,7-8,10-18H2,1H3
InChIKeyKVWWFTYPYDGCSL-UHFFFAOYSA-N
MW370.54 g/mol
LogP7.92
Rot. Bonds7

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

1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane (PubChem CID 54016343) has the molecular formula C23H37F3 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
PubChem CID54016343
Molecular FormulaC23H37F3
Molecular Weight370.54 g/mol
Exact Mass370.28
IUPAC Name1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H37F3/c1-2-3-4-5-8-19-10-14-21(15-11-19)22-16-12-20(13-17-22)9-6-7-18-23(24,25)26/h19-22H,2-5,7-8,10-18H2,1H3
InChIKeyKVWWFTYPYDGCSL-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 57.92
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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Related Compounds

(trans,trans)-4-Pentyl-4'-(trifluoromethyl)-1,1'-bicyclohexyl
CID 57935354
(trans,trans)-4-Propyl-4'-(trifluoromethyl)-1,1'-bicyclohexyl
CID 22182867
(1,1-Difluoroheptadec-3-yn-1-yl)cyclohexane
CID 170854910
1-Fluoro-4-(4-fluoro-4-propylcyclohexyl)-1-propylcyclohexane
CID 10979033
1-Propyl-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 11173805
1-Ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
CID 14273941
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane
CID 14273942
1-Butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
CID 14273943
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 14273944
1,1-Difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 14618233
1-(2,2-Difluoroethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 14765984
1-Propyl-4-[4-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexane
CID 14875961

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane (CID 54016343) is 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane is CCCCCCC1CCC(C2CCC(C#CCCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
The InChIKey is KVWWFTYPYDGCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3/c1-2-3-4-5-8-19-10-14-21(15-11-19)22-16-12-20(13-17-22)9-6-7-18-23(24,25)26/h19-22H,2-5,7-8,10-18H2,1H3.
What are the key properties of 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane?
1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane has a molecular weight of 370.54 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 54016343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).