1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene

C27H37F3O — CID 153149489

IUPAC1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene
SMILESFc1cccc(OC(F)(F)C2CCC(/C=C/C3CCC(C4CCCCC4)CC3)CC2)c1
InChIInChI=1S/C27H37F3O/c28-25-7-4-8-26(19-25)31-27(29,30)24-17-13-21(14-18-24)10-9-20-11-15-23(16-12-20)22-5-2-1-3-6-22/h4,7-10,19-24H,1-3,5-6,11-18H2/b10-9+
InChIKeyWAESVSAGBNOZHE-MDZDMXLPSA-N
MW434.59 g/mol
LogP8.55
Rot. Bonds6

About 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene

1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene (PubChem CID 153149489) has the molecular formula C27H37F3O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene.

Molecular Properties

Compound Name1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene
PubChem CID153149489
Molecular FormulaC27H37F3O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene
SMILESFc1cccc(OC(F)(F)C2CCC(/C=C/C3CCC(C4CCCCC4)CC3)CC2)c1
InChIInChI=1S/C27H37F3O/c28-25-7-4-8-26(19-25)31-27(29,30)24-17-13-21(14-18-24)10-9-20-11-15-23(16-12-20)22-5-2-1-3-6-22/h4,7-10,19-24H,1-3,5-6,11-18H2/b10-9+
InChIKeyWAESVSAGBNOZHE-MDZDMXLPSA-N
XLogP8.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene with MolForge

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Related Compounds

4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl
CID 20654145
1,1'-Biphenyl, mixt. with 1,1'-oxybis(benzene)
CID 24670
Benzene, 1-ethoxy-2,3-difluoro-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 11417199
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
CID 19103501
Cpgu 3OT
CID 20736014
5-Ethyl-2-[3',5'-difluoro-4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-1,1'-biphenyl-4-yl]tetrahydro-2H-pyran
CID 58995748
4-Ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl
CID 58997815
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
1~4~-Ethyl-3~4~-(trifluoromethoxy)-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 604782
3cHcHe2OdFP
CID 11462604
1-Butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 22184028

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene?
The IUPAC name of 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene (CID 153149489) is 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene.
What is the SMILES notation for 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene?
The canonical SMILES for 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene is Fc1cccc(OC(F)(F)C2CCC(/C=C/C3CCC(C4CCCCC4)CC3)CC2)c1.
What is the InChIKey of 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene?
The InChIKey is WAESVSAGBNOZHE-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H37F3O/c28-25-7-4-8-26(19-25)31-27(29,30)24-17-13-21(14-18-24)10-9-20-11-15-23(16-12-20)22-5-2-1-3-6-22/h4,7-10,19-24H,1-3,5-6,11-18H2/b10-9+.
What are the key properties of 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene?
1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene has a molecular weight of 434.59 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene is sourced from PubChem (CID 153149489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).