2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C22H30F4 — CID 59247420

IUPAC2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(/C=C/C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C22H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-20(21(23)16-19)14-15-22(24,25)26/h12-18H,2-11H2,1H3/b15-14+
InChIKeyAPMNANQAQDOUAK-CCEZHUSRSA-N
MW370.47 g/mol
LogP7.72
Rot. Bonds8

About 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 59247420) has the molecular formula C22H30F4 and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
PubChem CID59247420
Molecular FormulaC22H30F4
Molecular Weight370.47 g/mol
Exact Mass370.23
IUPAC Name2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(/C=C/C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C22H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-20(21(23)16-19)14-15-22(24,25)26/h12-18H,2-11H2,1H3/b15-14+
InChIKeyAPMNANQAQDOUAK-CCEZHUSRSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247524
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247457
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 90179533
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1,3-difluoro-5-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59246928
2-fluoro-1-(2-fluoroethenyl)-4-(4-pentylcyclohexyl)benzene
CID 67859215
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The IUPAC name of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 59247420) is 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The canonical SMILES for 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is CCCCCC1CCC(CCc2ccc(/C=C/C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The InChIKey is APMNANQAQDOUAK-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-20(21(23)16-19)14-15-22(24,25)26/h12-18H,2-11H2,1H3/b15-14+.
What are the key properties of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 370.47 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 59247420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).