2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene

C28H35F3 — CID 76658226

IUPAC2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCC(C=Cc3ccc(CCC)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C28H35F3/c1-3-5-6-8-24-17-18-25(28(31)27(24)30)22-14-11-20(12-15-22)9-10-21-13-16-23(7-4-2)26(29)19-21/h9-10,13,16-20,22H,3-8,11-12,14-15H2,1-2H3
InChIKeyTYNRCQDOWWPEBN-UHFFFAOYSA-N
MW428.58 g/mol
LogP8.78
Rot. Bonds9

About 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene

2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene (PubChem CID 76658226) has the molecular formula C28H35F3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene
PubChem CID76658226
Molecular FormulaC28H35F3
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCC(C=Cc3ccc(CCC)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C28H35F3/c1-3-5-6-8-24-17-18-25(28(31)27(24)30)22-14-11-20(12-15-22)9-10-21-13-16-23(7-4-2)26(29)19-21/h9-10,13,16-20,22H,3-8,11-12,14-15H2,1-2H3
InChIKeyTYNRCQDOWWPEBN-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 58.78
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-[2-(4-butyl-3-fluorophenyl)ethenyl]cyclohexyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470774
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58140997
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
CID 58141647
[4-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2-fluorophenyl]methanol
CID 76658196
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 58140601
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
CID 77470253
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene (CID 76658226) is 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene is CCCCCc1ccc(C2CCC(C=Cc3ccc(CCC)c(F)c3)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene?
The InChIKey is TYNRCQDOWWPEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3/c1-3-5-6-8-24-17-18-25(28(31)27(24)30)22-14-11-20(12-15-22)9-10-21-13-16-23(7-4-2)26(29)19-21/h9-10,13,16-20,22H,3-8,11-12,14-15H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene?
2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene has a molecular weight of 428.58 g/mol, XLogP of 8.78, 9 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-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene is sourced from PubChem (CID 76658226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).