2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene

C29H37F3 — CID 22123923

IUPAC2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene
SMILESCCCCCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-8-9-10-11-25-18-21-27(29(32)28(25)31)24-14-12-22(13-15-24)23-16-19-26(30)20-17-23/h10-15,18,21,23,26H,2-9,16-17,19-20H2,1H3/b11-10+
InChIKeyWWNRCIQADPPCQN-ZHACJKMWSA-N
MW442.61 g/mol
LogP9.78
Rot. Bonds11

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

2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene (PubChem CID 22123923) has the molecular formula C29H37F3 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene
PubChem CID22123923
Molecular FormulaC29H37F3
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene
SMILESCCCCCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)CC3)cc2)c(F)c1F
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-8-9-10-11-25-18-21-27(29(32)28(25)31)24-14-12-22(13-15-24)23-16-19-26(30)20-17-23/h10-15,18,21,23,26H,2-9,16-17,19-20H2,1H3/b11-10+
InChIKeyWWNRCIQADPPCQN-ZHACJKMWSA-N
XLogP9.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 59.78
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)-non-1-enyl]benzene
CID 22123891
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
CID 22123943
1-(4-fluorocyclohexyl)-4-[4-[(E)-pent-1-enyl]phenyl]benzene
CID 22123950
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
CID 139730064
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
1-(4,4-difluorocyclohexyl)-4-[4-[(E)-oct-1-enyl]phenyl]benzene
CID 22123874
1-(4-fluorocyclohexyl)-4-(4-pentylphenyl)benzene
CID 22123952
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-prop-1-enylbenzene
CID 54024865
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963
1-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene (CID 22123923) is 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene is CCCCCCCCC/C=C/c1ccc(-c2ccc(C3CCC(F)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene?
The InChIKey is WWNRCIQADPPCQN-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H37F3/c1-2-3-4-5-6-7-8-9-10-11-25-18-21-27(29(32)28(25)31)24-14-12-22(13-15-24)23-16-19-26(30)20-17-23/h10-15,18,21,23,26H,2-9,16-17,19-20H2,1H3/b11-10+.
What are the key properties of 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene?
2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene has a molecular weight of 442.61 g/mol, XLogP of 9.78, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene is sourced from PubChem (CID 22123923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).