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

C26H35F5O — CID 54258081

IUPAC1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESCCCC=CCCC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H35F5O/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-23(27)25(24(28)17-22)32-26(29,30)31/h4-5,16-21H,2-3,6-15H2,1H3
InChIKeyRBMCBYGLNALWSF-UHFFFAOYSA-N
MW458.56 g/mol
LogP9.08
Rot. Bonds8

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

1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene (PubChem CID 54258081) has the molecular formula C26H35F5O and a molecular weight of 458.56 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
PubChem CID54258081
Molecular FormulaC26H35F5O
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESCCCC=CCCC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H35F5O/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-23(27)25(24(28)17-22)32-26(29,30)31/h4-5,16-21H,2-3,6-15H2,1H3
InChIKeyRBMCBYGLNALWSF-UHFFFAOYSA-N
XLogP9.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 59.08
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

1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045362

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene (CID 54258081) is 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene is CCCC=CCCC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The InChIKey is RBMCBYGLNALWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F5O/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-23(27)25(24(28)17-22)32-26(29,30)31/h4-5,16-21H,2-3,6-15H2,1H3.
What are the key properties of 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene has a molecular weight of 458.56 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 54258081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).