5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

C25H33F5O — CID 54414712

IUPAC5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESC=CCCC1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F5O/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-22(26)24(23(27)16-21)31-25(28,29)30/h2,15-20H,1,3-14H2
InChIKeyVWPBPXOCUUARSK-UHFFFAOYSA-N
MW444.53 g/mol
LogP8.69
Rot. Bonds8

About 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 54414712) has the molecular formula C25H33F5O and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID54414712
Molecular FormulaC25H33F5O
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESC=CCCC1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F5O/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-22(26)24(23(27)16-21)31-25(28,29)30/h2,15-20H,1,3-14H2
InChIKeyVWPBPXOCUUARSK-UHFFFAOYSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869372
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
2-(difluoromethoxy)-1,3-difluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 18658510
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
5-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710881
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 54414712) is 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is C=CCCC1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is VWPBPXOCUUARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F5O/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)21-15-22(26)24(23(27)16-21)31-25(28,29)30/h2,15-20H,1,3-14H2.
What are the key properties of 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 444.53 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 54414712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).