2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene

C36H47F3 — CID 10768709

IUPAC2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCCC)cc3F)c(F)c2F)cc1
InChIInChI=1S/C36H47F3/c1-3-5-7-9-11-13-15-17-28-19-22-30(23-20-28)31-25-26-33(36(39)35(31)38)32-24-21-29(27-34(32)37)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3
InChIKeyPCYFJUJKOIFPSP-UHFFFAOYSA-N
MW536.77 g/mol
LogP12.02
Rot. Bonds18

About 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene

2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene (PubChem CID 10768709) has the molecular formula C36H47F3 and a molecular weight of 536.77 g/mol. Its IUPAC name is 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
PubChem CID10768709
Molecular FormulaC36H47F3
Molecular Weight536.77 g/mol
Exact Mass536.36
IUPAC Name2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCCC)cc3F)c(F)c2F)cc1
InChIInChI=1S/C36H47F3/c1-3-5-7-9-11-13-15-17-28-19-22-30(23-20-28)31-25-26-33(36(39)35(31)38)32-24-21-29(27-34(32)37)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3
InChIKeyPCYFJUJKOIFPSP-UHFFFAOYSA-N
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 512.02
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-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
CID 101217410
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene
CID 54257205
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
CID 121369860

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene (CID 10768709) is 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene is CCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCCC)cc3F)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene?
The InChIKey is PCYFJUJKOIFPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3/c1-3-5-7-9-11-13-15-17-28-19-22-30(23-20-28)31-25-26-33(36(39)35(31)38)32-24-21-29(27-34(32)37)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene?
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene has a molecular weight of 536.77 g/mol, XLogP of 12.02, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene is sourced from PubChem (CID 10768709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).