1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene

C26H30F4 — CID 22123943

IUPAC1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
SMILESCCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H30F4/c1-2-3-4-5-6-7-8-22-13-14-23(25(28)24(22)27)21-11-9-19(10-12-21)20-15-17-26(29,30)18-16-20/h7-14,20H,2-6,15-18H2,1H3/b8-7+
InChIKeyXKBLNLCDDYRXRA-BQYQJAHWSA-N
MW418.52 g/mol
LogP8.91
Rot. Bonds8

About 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene

1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene (PubChem CID 22123943) has the molecular formula C26H30F4 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene.

Molecular Properties

Compound Name1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
PubChem CID22123943
Molecular FormulaC26H30F4
Molecular Weight418.52 g/mol
Exact Mass418.23
IUPAC Name1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
SMILESCCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H30F4/c1-2-3-4-5-6-7-8-22-13-14-23(25(28)24(22)27)21-11-9-19(10-12-21)20-15-17-26(29,30)18-16-20/h7-14,20H,2-6,15-18H2,1H3/b8-7+
InChIKeyXKBLNLCDDYRXRA-BQYQJAHWSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 22123891
2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene
CID 22123923
1-(4,4-difluorocyclohexyl)-4-[4-[(E)-oct-1-enyl]phenyl]benzene
CID 22123874
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-prop-1-enylbenzene
CID 54024865
1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene
CID 139730020
1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene
CID 57063698
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963
1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene
CID 130197949
1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 139688503
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane
CID 145346141
4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
CID 22354182

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene?
The IUPAC name of 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene (CID 22123943) is 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene.
What is the SMILES notation for 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene?
The canonical SMILES for 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene is CCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene?
The InChIKey is XKBLNLCDDYRXRA-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H30F4/c1-2-3-4-5-6-7-8-22-13-14-23(25(28)24(22)27)21-11-9-19(10-12-21)20-15-17-26(29,30)18-16-20/h7-14,20H,2-6,15-18H2,1H3/b8-7+.
What are the key properties of 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene?
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene has a molecular weight of 418.52 g/mol, XLogP of 8.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene is sourced from PubChem (CID 22123943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).