1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane

C22H35F3O — CID 134174257

IUPAC1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(/C(C)=C/C=C(\C)OC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H35F3O/c1-4-5-18-8-10-20(11-9-18)21-14-12-19(13-15-21)16(2)6-7-17(3)26-22(23,24)25/h6-7,18-21H,4-5,8-15H2,1-3H3/b16-6+,17-7+
InChIKeyDQANYNCVIIPIPB-KGMKFKQSSA-N
MW372.52 g/mol
LogP7.79
Rot. Bonds6

About 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane

1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane (PubChem CID 134174257) has the molecular formula C22H35F3O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane
PubChem CID134174257
Molecular FormulaC22H35F3O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(/C(C)=C/C=C(\C)OC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H35F3O/c1-4-5-18-8-10-20(11-9-18)21-14-12-19(13-15-21)16(2)6-7-17(3)26-22(23,24)25/h6-7,18-21H,4-5,8-15H2,1-3H3/b16-6+,17-7+
InChIKeyDQANYNCVIIPIPB-KGMKFKQSSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane with MolForge

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Related Compounds

4-[2-[4-(4-Methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol
CID 71083736
1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
CID 88953247
1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
CID 89202331
1-[1,1-Difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476223
1-[Difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476314
1-[1,1-Difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]propoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476330
1-[Difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 121476341
1-[1,1-Difluoro-3-(4-propylcyclohexyl)propoxy]-5,5,6,6-tetrafluoro-4-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 121476348
1-[Difluoro-(4-propylcyclohexyl)methoxy]-5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 121478634
4-[4-(4-Methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 129130625
1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane
CID 129130662
1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
CID 130373809

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane?
The IUPAC name of 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane (CID 134174257) is 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane is CCCC1CCC(C2CCC(/C(C)=C/C=C(\C)OC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane?
The InChIKey is DQANYNCVIIPIPB-KGMKFKQSSA-N. The full InChI is InChI=1S/C22H35F3O/c1-4-5-18-8-10-20(11-9-18)21-14-12-19(13-15-21)16(2)6-7-17(3)26-22(23,24)25/h6-7,18-21H,4-5,8-15H2,1-3H3/b16-6+,17-7+.
What are the key properties of 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane?
1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane has a molecular weight of 372.52 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane is sourced from PubChem (CID 134174257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).