2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene

C28H44F2O — CID 134358385

IUPAC2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(OCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H44F2O/c1-3-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(31-20-4-2)28(30)27(25)29/h18-19,21-24H,3-17,20H2,1-2H3
InChIKeyPODMHFZQWYCXEZ-UHFFFAOYSA-N
MW434.66 g/mol
LogP9.19
Rot. Bonds11

About 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene

2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene (PubChem CID 134358385) has the molecular formula C28H44F2O and a molecular weight of 434.66 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
PubChem CID134358385
Molecular FormulaC28H44F2O
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(OCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H44F2O/c1-3-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(31-20-4-2)28(30)27(25)29/h18-19,21-24H,3-17,20H2,1-2H3
InChIKeyPODMHFZQWYCXEZ-UHFFFAOYSA-N
XLogP9.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
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-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
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-[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-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene (CID 134358385) is 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene is CCCCCCCC1CCC(C2CCC(c3ccc(OCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene?
The InChIKey is PODMHFZQWYCXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2O/c1-3-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(31-20-4-2)28(30)27(25)29/h18-19,21-24H,3-17,20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene?
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene has a molecular weight of 434.66 g/mol, XLogP of 9.19, 11 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-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene is sourced from PubChem (CID 134358385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).