4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene

C27H38F4O — CID 139629446

IUPAC4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCCCC1CCC(/C=C/CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4O/c1-2-3-6-20-9-11-21(12-10-20)7-4-5-8-22-13-15-23(16-14-22)24-17-18-26(25(28)19-24)32-27(29,30)31/h4,7,17-23H,2-3,5-6,8-16H2,1H3/b7-4+
InChIKeyJTXMWUBNNRUCAL-QPJJXVBHSA-N
MW454.59 g/mol
LogP9.33
Rot. Bonds9

About 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene

4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene (PubChem CID 139629446) has the molecular formula C27H38F4O and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
PubChem CID139629446
Molecular FormulaC27H38F4O
Molecular Weight454.59 g/mol
Exact Mass454.29
IUPAC Name4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCCCC1CCC(/C=C/CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4O/c1-2-3-6-20-9-11-21(12-10-20)7-4-5-8-22-13-15-23(16-14-22)24-17-18-26(25(28)19-24)32-27(29,30)31/h4,7,17-23H,2-3,5-6,8-16H2,1H3/b7-4+
InChIKeyJTXMWUBNNRUCAL-QPJJXVBHSA-N
XLogP9.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene with MolForge

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Related Compounds

2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 19695594
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
4-[[4-(4-butylcyclohexyl)phenyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139748632
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118888425
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
CID 54105298
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene (CID 139629446) is 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene is CCCCC1CCC(/C=C/CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The InChIKey is JTXMWUBNNRUCAL-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H38F4O/c1-2-3-6-20-9-11-21(12-10-20)7-4-5-8-22-13-15-23(16-14-22)24-17-18-26(25(28)19-24)32-27(29,30)31/h4,7,17-23H,2-3,5-6,8-16H2,1H3/b7-4+.
What are the key properties of 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene has a molecular weight of 454.59 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 139629446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).