2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene

C29H46F2O — CID 134358391

IUPAC2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(OCCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H46F2O/c1-3-5-7-8-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-19-20-27(29(31)28(26)30)32-21-9-6-4-2/h19-20,22-25H,3-18,21H2,1-2H3
InChIKeyUVKXIJZPRAHRMD-UHFFFAOYSA-N
MW448.68 g/mol
LogP9.58
Rot. Bonds12

About 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene

2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene (PubChem CID 134358391) has the molecular formula C29H46F2O and a molecular weight of 448.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
PubChem CID134358391
Molecular FormulaC29H46F2O
Molecular Weight448.68 g/mol
Exact Mass448.35
IUPAC Name2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(OCCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H46F2O/c1-3-5-7-8-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-19-20-27(29(31)28(26)30)32-21-9-6-4-2/h19-20,22-25H,3-18,21H2,1-2H3
InChIKeyUVKXIJZPRAHRMD-UHFFFAOYSA-N
XLogP9.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 59.58
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-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
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
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid
CID 139572875
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene (CID 134358391) is 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene is CCCCCCC1CCC(C2CCC(c3ccc(OCCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene?
The InChIKey is UVKXIJZPRAHRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F2O/c1-3-5-7-8-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-19-20-27(29(31)28(26)30)32-21-9-6-4-2/h19-20,22-25H,3-18,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene?
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene has a molecular weight of 448.68 g/mol, XLogP of 9.58, 12 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-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene is sourced from PubChem (CID 134358391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).