4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene

C22H31F3O — CID 129130625

IUPAC4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC1CCC(C2CCCC(C3=CC=C(OC(F)(F)F)CC=C3)CC2)CC1
InChIInChI=1S/C22H31F3O/c1-16-8-10-20(11-9-16)18-5-2-4-17(12-13-18)19-6-3-7-21(15-14-19)26-22(23,24)25/h3,6,14-18,20H,2,4-5,7-13H2,1H3
InChIKeyXJSPGEXFERHQBV-UHFFFAOYSA-N
MW368.48 g/mol
LogP7.32
Rot. Bonds3

About 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene

4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (PubChem CID 129130625) has the molecular formula C22H31F3O and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
PubChem CID129130625
Molecular FormulaC22H31F3O
Molecular Weight368.48 g/mol
Exact Mass368.23
IUPAC Name4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC1CCC(C2CCCC(C3=CC=C(OC(F)(F)F)CC=C3)CC2)CC1
InChIInChI=1S/C22H31F3O/c1-16-8-10-20(11-9-16)18-5-2-4-17(12-13-18)19-6-3-7-21(15-14-19)26-22(23,24)25/h3,6,14-18,20H,2,4-5,7-13H2,1H3
InChIKeyXJSPGEXFERHQBV-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane
CID 134174257
(3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene
CID 145066015
ethane;1-(5-methylhexan-2-yl)-4-[(3E,5E)-6-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]cyclohexane
CID 145678675
1-(5-methylhexan-2-yl)-4-[(3E,5E)-6-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]cyclohexane
CID 145678676
2-[Difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-7,7-dimethyl-5-(4-methylcyclohexyl)cyclohepta-1,3,5-triene
CID 153699552

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (CID 129130625) is 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is CC1CCC(C2CCCC(C3=CC=C(OC(F)(F)F)CC=C3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The InChIKey is XJSPGEXFERHQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O/c1-16-8-10-20(11-9-16)18-5-2-4-17(12-13-18)19-6-3-7-21(15-14-19)26-22(23,24)25/h3,6,14-18,20H,2,4-5,7-13H2,1H3.
What are the key properties of 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene has a molecular weight of 368.48 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylcyclohexyl)cycloheptyl]-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 129130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).