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

C28H40F4 — CID 139629397

IUPAC2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
SMILESCCCCCC1CCC(CC/C=C/C2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40F4/c1-2-3-4-7-21-10-12-22(13-11-21)8-5-6-9-23-14-16-24(17-15-23)25-18-19-26(27(29)20-25)28(30,31)32/h6,9,18-24H,2-5,7-8,10-17H2,1H3/b9-6+
InChIKeyCBMLADUUHMZCLM-RMKNXTFCSA-N
MW452.62 g/mol
LogP9.84
Rot. Bonds9

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

2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene (PubChem CID 139629397) has the molecular formula C28H40F4 and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
PubChem CID139629397
Molecular FormulaC28H40F4
Molecular Weight452.62 g/mol
Exact Mass452.31
IUPAC Name2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
SMILESCCCCCC1CCC(CC/C=C/C2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40F4/c1-2-3-4-7-21-10-12-22(13-11-21)8-5-6-9-23-14-16-24(17-15-23)25-18-19-26(27(29)20-25)28(30,31)32/h6,9,18-24H,2-5,7-8,10-17H2,1H3/b9-6+
InChIKeyCBMLADUUHMZCLM-RMKNXTFCSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
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
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
CID 22913817
CID 22913817
4-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]butyl]-1-pentylsilinane
CID 54726532
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
CID 22437512

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene (CID 139629397) is 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene is CCCCCC1CCC(CC/C=C/C2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene?
The InChIKey is CBMLADUUHMZCLM-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H40F4/c1-2-3-4-7-21-10-12-22(13-11-21)8-5-6-9-23-14-16-24(17-15-23)25-18-19-26(27(29)20-25)28(30,31)32/h6,9,18-24H,2-5,7-8,10-17H2,1H3/b9-6+.
What are the key properties of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene has a molecular weight of 452.62 g/mol, XLogP of 9.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 139629397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).