1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene

C22H31F3O — CID 19767167

IUPAC1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
SMILESC=CCC(c1ccc(OC(F)(F)F)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C22H31F3O/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(16-14-19)26-22(23,24)25/h4,13-18,21H,2-3,5-12H2,1H3
InChIKeyQJVRWSWGFFNPEB-UHFFFAOYSA-N
MW368.48 g/mol
LogP7.63
Rot. Bonds9

About 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene

1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene (PubChem CID 19767167) has the molecular formula C22H31F3O and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
PubChem CID19767167
Molecular FormulaC22H31F3O
Molecular Weight368.48 g/mol
Exact Mass368.23
IUPAC Name1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
SMILESC=CCC(c1ccc(OC(F)(F)F)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C22H31F3O/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(16-14-19)26-22(23,24)25/h4,13-18,21H,2-3,5-12H2,1H3
InChIKeyQJVRWSWGFFNPEB-UHFFFAOYSA-N
XLogP7.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767130
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
CID 19767116
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 19767186
2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
CID 19767127
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
CID 57316702
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene (CID 19767167) is 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene is C=CCC(c1ccc(OC(F)(F)F)cc1)C1CCC(CCCCC)CC1.
What is the InChIKey of 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene?
The InChIKey is QJVRWSWGFFNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(16-14-19)26-22(23,24)25/h4,13-18,21H,2-3,5-12H2,1H3.
What are the key properties of 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene?
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene has a molecular weight of 368.48 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 19767167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).