2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene

C27H35F3O — CID 58141644

IUPAC2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C2CCC(CCc3ccc(C)cc3F)CC2)c(F)c1F
InChIInChI=1S/C27H35F3O/c1-3-4-5-6-17-31-25-16-15-23(26(29)27(25)30)21-12-8-20(9-13-21)10-14-22-11-7-19(2)18-24(22)28/h7,11,15-16,18,20-21H,3-6,8-10,12-14,17H2,1-2H3
InChIKeyUBEGQAOTWCKKPA-UHFFFAOYSA-N
MW432.57 g/mol
LogP8.28
Rot. Bonds10

About 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene

2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene (PubChem CID 58141644) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
PubChem CID58141644
Molecular FormulaC27H35F3O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C2CCC(CCc3ccc(C)cc3F)CC2)c(F)c1F
InChIInChI=1S/C27H35F3O/c1-3-4-5-6-17-31-25-16-15-23(26(29)27(25)30)21-12-8-20(9-13-21)10-14-22-11-7-19(2)18-24(22)28/h7,11,15-16,18,20-21H,3-6,8-10,12-14,17H2,1-2H3
InChIKeyUBEGQAOTWCKKPA-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
CID 58140715
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene (CID 58141644) is 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene is CCCCCCOc1ccc(C2CCC(CCc3ccc(C)cc3F)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene?
The InChIKey is UBEGQAOTWCKKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O/c1-3-4-5-6-17-31-25-16-15-23(26(29)27(25)30)21-12-8-20(9-13-21)10-14-22-11-7-19(2)18-24(22)28/h7,11,15-16,18,20-21H,3-6,8-10,12-14,17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene?
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene has a molecular weight of 432.57 g/mol, XLogP of 8.28, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene is sourced from PubChem (CID 58141644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).