2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene

C29H44F2O — CID 20621633

IUPAC2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
SMILESC=CCC1CCC(C2CCC(c3ccc(OCCCCCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H44F2O/c1-3-5-6-7-8-9-21-32-27-20-19-26(28(30)29(27)31)25-17-15-24(16-18-25)23-13-11-22(10-4-2)12-14-23/h4,19-20,22-25H,2-3,5-18,21H2,1H3
InChIKeyFCPPWBHGSFRUPJ-UHFFFAOYSA-N
MW446.67 g/mol
LogP9.36
Rot. Bonds12

About 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene

2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene (PubChem CID 20621633) has the molecular formula C29H44F2O and a molecular weight of 446.67 g/mol. Its IUPAC name is 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
PubChem CID20621633
Molecular FormulaC29H44F2O
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
SMILESC=CCC1CCC(C2CCC(c3ccc(OCCCCCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H44F2O/c1-3-5-6-7-8-9-21-32-27-20-19-26(28(30)29(27)31)25-17-15-24(16-18-25)23-13-11-22(10-4-2)12-14-23/h4,19-20,22-25H,2-3,5-18,21H2,1H3
InChIKeyFCPPWBHGSFRUPJ-UHFFFAOYSA-N
XLogP9.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene
CID 134358437
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
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-(4-methylcyclohexyl)cyclohexyl]-4-undec-10-enoxybenzene
CID 145436427
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene (CID 20621633) is 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene is C=CCC1CCC(C2CCC(c3ccc(OCCCCCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
The InChIKey is FCPPWBHGSFRUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2O/c1-3-5-6-7-8-9-21-32-27-20-19-26(28(30)29(27)31)25-17-15-24(16-18-25)23-13-11-22(10-4-2)12-14-23/h4,19-20,22-25H,2-3,5-18,21H2,1H3.
What are the key properties of 2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene has a molecular weight of 446.67 g/mol, XLogP of 9.36, 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-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 20621633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).