2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene

C28H37F3 — CID 58141062

IUPAC2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(CCC)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C28H37F3/c1-3-5-6-8-21-12-18-25(26(29)19-21)22-13-9-20(10-14-22)11-15-24-17-16-23(7-4-2)27(30)28(24)31/h12,16-20,22H,3-11,13-15H2,1-2H3
InChIKeyGDMHBKACAINLJH-UHFFFAOYSA-N
MW430.60 g/mol
LogP8.70
Rot. Bonds10

About 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene

2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene (PubChem CID 58141062) has the molecular formula C28H37F3 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
PubChem CID58141062
Molecular FormulaC28H37F3
Molecular Weight430.60 g/mol
Exact Mass430.28
IUPAC Name2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(CCC)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C28H37F3/c1-3-5-6-8-21-12-18-25(26(29)19-21)22-13-9-20(10-14-22)11-15-24-17-16-23(7-4-2)27(30)28(24)31/h12,16-20,22H,3-11,13-15H2,1-2H3
InChIKeyGDMHBKACAINLJH-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 58.70
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-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 58140601
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
CID 77470253
2-fluoro-1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18344256
4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
CID 70412892
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene?
The IUPAC name of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene (CID 58141062) is 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene?
The canonical SMILES for 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene is CCCCCc1ccc(C2CCC(CCc3ccc(CCC)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene?
The InChIKey is GDMHBKACAINLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3/c1-3-5-6-8-21-12-18-25(26(29)19-21)22-13-9-20(10-14-22)11-15-24-17-16-23(7-4-2)27(30)28(24)31/h12,16-20,22H,3-11,13-15H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene?
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene has a molecular weight of 430.60 g/mol, XLogP of 8.70, 10 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-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene is sourced from PubChem (CID 58141062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).