2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene

C25H28F4O — CID 139983621

IUPAC2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(OC/C=C/C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H28F4O/c1-2-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-14-24(23(26)17-22)30-16-3-15-25(27,28)29/h3,9-15,17-19H,2,4-8,16H2,1H3/b15-3+
InChIKeyBSNMQOJDIGXIGK-CRKCGEKBSA-N
MW420.49 g/mol
LogP8.06
Rot. Bonds7

About 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene

2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene (PubChem CID 139983621) has the molecular formula C25H28F4O and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene
PubChem CID139983621
Molecular FormulaC25H28F4O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(OC/C=C/C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H28F4O/c1-2-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-14-24(23(26)17-22)30-16-3-15-25(27,28)29/h3,9-15,17-19H,2,4-8,16H2,1H3/b15-3+
InChIKeyBSNMQOJDIGXIGK-CRKCGEKBSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene with MolForge

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Related Compounds

4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247002
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
1-ethoxy-2-fluoro-4-[4-(4-prop-2-enoxycyclohexyl)phenyl]benzene
CID 138459505
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
4-[2-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl]ethyl]-1-pent-4-enylsilinane
CID 54732129
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988
1,3-difluoro-5-[4-(3-propylcyclopentyl)phenyl]-2-(trifluoromethyl)benzene
CID 58555558

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene?
The IUPAC name of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene (CID 139983621) is 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene is CCCC1CCC(c2ccc(-c3ccc(OC/C=C/C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene?
The InChIKey is BSNMQOJDIGXIGK-CRKCGEKBSA-N. The full InChI is InChI=1S/C25H28F4O/c1-2-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-14-24(23(26)17-22)30-16-3-15-25(27,28)29/h3,9-15,17-19H,2,4-8,16H2,1H3/b15-3+.
What are the key properties of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene?
2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene has a molecular weight of 420.49 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene is sourced from PubChem (CID 139983621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).