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

C27H38F4 — CID 139629362

IUPAC4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCCCC1CCC(/C=C/CCC2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4/c1-2-3-6-20-9-11-21(12-10-20)7-4-5-8-22-13-15-23(16-14-22)24-17-18-25(26(28)19-24)27(29,30)31/h4,7,17-23H,2-3,5-6,8-16H2,1H3/b7-4+
InChIKeyMIRYATRREZXYCE-QPJJXVBHSA-N
MW438.59 g/mol
LogP9.45
Rot. Bonds8

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

4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 139629362) has the molecular formula C27H38F4 and a molecular weight of 438.59 g/mol. Its IUPAC name is 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID139629362
Molecular FormulaC27H38F4
Molecular Weight438.59 g/mol
Exact Mass438.29
IUPAC Name4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCCCC1CCC(/C=C/CCC2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H38F4/c1-2-3-6-20-9-11-21(12-10-20)7-4-5-8-22-13-15-23(16-14-22)24-17-18-25(26(28)19-24)27(29,30)31/h4,7,17-23H,2-3,5-6,8-16H2,1H3/b7-4+
InChIKeyMIRYATRREZXYCE-QPJJXVBHSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(trifluoromethyl)benzene with MolForge

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Related Compounds

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-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629305
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
4-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]butyl]-1-pentylsilinane
CID 54726532

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (CID 139629362) is 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene is CCCCC1CCC(/C=C/CCC2CCC(c3ccc(C(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-(trifluoromethyl)benzene?
The InChIKey is MIRYATRREZXYCE-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H38F4/c1-2-3-6-20-9-11-21(12-10-20)7-4-5-8-22-13-15-23(16-14-22)24-17-18-25(26(28)19-24)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-(trifluoromethyl)benzene?
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 438.59 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 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-(trifluoromethyl)benzene is sourced from PubChem (CID 139629362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).