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

C27H32F4 — CID 22123891

IUPAC1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
SMILESCCCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H32F4/c1-2-3-4-5-6-7-8-9-23-14-15-24(26(29)25(23)28)22-12-10-20(11-13-22)21-16-18-27(30,31)19-17-21/h8-15,21H,2-7,16-19H2,1H3/b9-8+
InChIKeyZEVCDWHBDGIICQ-CMDGGOBGSA-N
MW432.55 g/mol
LogP9.30
Rot. Bonds9

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

1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene (PubChem CID 22123891) has the molecular formula C27H32F4 and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene.

Molecular Properties

Compound Name1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
PubChem CID22123891
Molecular FormulaC27H32F4
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
SMILESCCCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H32F4/c1-2-3-4-5-6-7-8-9-23-14-15-24(26(29)25(23)28)22-12-10-20(11-13-22)21-16-18-27(30,31)19-17-21/h8-15,21H,2-7,16-19H2,1H3/b9-8+
InChIKeyZEVCDWHBDGIICQ-CMDGGOBGSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 59.30
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

1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
CID 22123943
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)-non-1-enyl]benzene?
The IUPAC name of 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene (CID 22123891) is 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene.
What is the SMILES notation for 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene?
The canonical SMILES for 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene is CCCCCCC/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)-non-1-enyl]benzene?
The InChIKey is ZEVCDWHBDGIICQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H32F4/c1-2-3-4-5-6-7-8-9-23-14-15-24(26(29)25(23)28)22-12-10-20(11-13-22)21-16-18-27(30,31)19-17-21/h8-15,21H,2-7,16-19H2,1H3/b9-8+.
What are the key properties of 1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene?
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene has a molecular weight of 432.55 g/mol, XLogP of 9.30, 9 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)-non-1-enyl]benzene is sourced from PubChem (CID 22123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).