1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene

C33H48F2 — CID 70029827

IUPAC1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
SMILESCCCCCCCCCCc1ccc(CCc2ccc(/C(F)=C(\F)CCCCCCC)cc2)cc1
InChIInChI=1S/C33H48F2/c1-3-5-7-9-10-11-13-14-16-28-18-20-29(21-19-28)22-23-30-24-26-31(27-25-30)33(35)32(34)17-15-12-8-6-4-2/h18-21,24-27H,3-17,22-23H2,1-2H3/b33-32+
InChIKeyCFTVRXQEWCIVMX-ULIFNZDWSA-N
MW482.74 g/mol
LogP11.12
Rot. Bonds19

About 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene

1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene (PubChem CID 70029827) has the molecular formula C33H48F2 and a molecular weight of 482.74 g/mol. Its IUPAC name is 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
PubChem CID70029827
Molecular FormulaC33H48F2
Molecular Weight482.74 g/mol
Exact Mass482.37
IUPAC Name1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
SMILESCCCCCCCCCCc1ccc(CCc2ccc(/C(F)=C(\F)CCCCCCC)cc2)cc1
InChIInChI=1S/C33H48F2/c1-3-5-7-9-10-11-13-14-16-28-18-20-29(21-19-28)22-23-30-24-26-31(27-25-30)33(35)32(34)17-15-12-8-6-4-2/h18-21,24-27H,3-17,22-23H2,1-2H3/b33-32+
InChIKeyCFTVRXQEWCIVMX-ULIFNZDWSA-N
XLogP11.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 511.12
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-[(E)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 70184913
1-[(Z)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 22123920
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene
CID 22991350
1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22991563
1-[(Z)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22941704
4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
CID 70029910
4-[(Z)-1,2-difluorohex-1-enyl]-2-fluoro-1-[2-(4-propylphenyl)ethyl]benzene
CID 70028319
2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid
CID 22991478
1-butyl-4-nonylbenzene
CID 59545302
1-[(Z)-1,2-difluorohex-1-enyl]-4-(4-methylphenyl)benzene
CID 70028026
5-[2-[4-(1,2-difluoropent-1-enyl)phenyl]ethyl]-2-ethyl-1,3-difluorobenzene
CID 54166498

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene?
The IUPAC name of 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene (CID 70029827) is 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene.
What is the SMILES notation for 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene?
The canonical SMILES for 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene is CCCCCCCCCCc1ccc(CCc2ccc(/C(F)=C(\F)CCCCCCC)cc2)cc1.
What is the InChIKey of 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene?
The InChIKey is CFTVRXQEWCIVMX-ULIFNZDWSA-N. The full InChI is InChI=1S/C33H48F2/c1-3-5-7-9-10-11-13-14-16-28-18-20-29(21-19-28)22-23-30-24-26-31(27-25-30)33(35)32(34)17-15-12-8-6-4-2/h18-21,24-27H,3-17,22-23H2,1-2H3/b33-32+.
What are the key properties of 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene?
1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene has a molecular weight of 482.74 g/mol, XLogP of 11.12, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene is sourced from PubChem (CID 70029827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).