1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane

C28H44F2O — CID 144519837

IUPAC1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane
SMILESCCCCCC(C)Oc1ccc(C2CCC(CC3CCCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C28H44F2O/c1-4-5-6-9-21(3)31-26-18-17-25(27(29)28(26)30)24-15-13-23(14-16-24)19-22-10-7-8-20(2)11-12-22/h17-18,20-24H,4-16,19H2,1-3H3
InChIKeyBRCBZZLRJOYDKA-UHFFFAOYSA-N
MW434.66 g/mol
LogP9.19
Rot. Bonds9

About 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane

1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane (PubChem CID 144519837) has the molecular formula C28H44F2O and a molecular weight of 434.66 g/mol. Its IUPAC name is 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane.

Molecular Properties

Compound Name1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane
PubChem CID144519837
Molecular FormulaC28H44F2O
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane
SMILESCCCCCC(C)Oc1ccc(C2CCC(CC3CCCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C28H44F2O/c1-4-5-6-9-21(3)31-26-18-17-25(27(29)28(26)30)24-15-13-23(14-16-24)19-22-10-7-8-20(2)11-12-22/h17-18,20-24H,4-16,19H2,1-3H3
InChIKeyBRCBZZLRJOYDKA-UHFFFAOYSA-N
XLogP9.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
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 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane 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-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134474882
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-(2,2-difluoroethoxy)-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 162516345
1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene
CID 90741661
2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123774503
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane?
The IUPAC name of 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane (CID 144519837) is 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane.
What is the SMILES notation for 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane?
The canonical SMILES for 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane is CCCCCC(C)Oc1ccc(C2CCC(CC3CCCC(C)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane?
The InChIKey is BRCBZZLRJOYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2O/c1-4-5-6-9-21(3)31-26-18-17-25(27(29)28(26)30)24-15-13-23(14-16-24)19-22-10-7-8-20(2)11-12-22/h17-18,20-24H,4-16,19H2,1-3H3.
What are the key properties of 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane?
1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane has a molecular weight of 434.66 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane is sourced from PubChem (CID 144519837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).