1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene

C31H43F3 — CID 70027206

IUPAC1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene
SMILESCCCCCCC/C=C(/F)c1ccc(-c2ccc(CCCCCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C31H43F3/c1-3-5-7-9-11-12-13-15-17-25-19-21-26(22-20-25)27-23-24-28(31(34)30(27)33)29(32)18-16-14-10-8-6-4-2/h18-24H,3-17H2,1-2H3/b29-18+
InChIKeyIGEOIUCHFAFHAU-RDRPBHBLSA-N
MW472.68 g/mol
LogP10.99
Rot. Bonds17

About 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene

1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene (PubChem CID 70027206) has the molecular formula C31H43F3 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene.

Molecular Properties

Compound Name1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene
PubChem CID70027206
Molecular FormulaC31H43F3
Molecular Weight472.68 g/mol
Exact Mass472.33
IUPAC Name1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene
SMILESCCCCCCC/C=C(/F)c1ccc(-c2ccc(CCCCCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C31H43F3/c1-3-5-7-9-11-12-13-15-17-25-19-21-26(22-20-25)27-23-24-28(31(34)30(27)33)29(32)18-16-14-10-8-6-4-2/h18-24H,3-17H2,1-2H3/b29-18+
InChIKeyIGEOIUCHFAFHAU-RDRPBHBLSA-N
XLogP10.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 510.99
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

2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-(1-fluorohept-1-enyl)-4-(4-propylphenyl)benzene
CID 54306831
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1-(4,4-difluorobut-3-enyl)-4-(4-nonylphenyl)benzene
CID 19842723
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 54438632

Frequently Asked Questions

What is the IUPAC name of 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene?
The IUPAC name of 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene (CID 70027206) is 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene.
What is the SMILES notation for 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene?
The canonical SMILES for 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene is CCCCCCC/C=C(/F)c1ccc(-c2ccc(CCCCCCCCCC)cc2)c(F)c1F.
What is the InChIKey of 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene?
The InChIKey is IGEOIUCHFAFHAU-RDRPBHBLSA-N. The full InChI is InChI=1S/C31H43F3/c1-3-5-7-9-11-12-13-15-17-25-19-21-26(22-20-25)27-23-24-28(31(34)30(27)33)29(32)18-16-14-10-8-6-4-2/h18-24H,3-17H2,1-2H3/b29-18+.
What are the key properties of 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene?
1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene has a molecular weight of 472.68 g/mol, XLogP of 10.99, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decylphenyl)-2,3-difluoro-4-[(E)-1-fluoronon-1-enyl]benzene is sourced from PubChem (CID 70027206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).