2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane

C29H48F2O — CID 145464110

IUPAC2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
SMILESCCCC1CCC(C2CCC(c3cc(F)c(O)c(F)c3)CC2)CC1.CCCCCCCC
InChIInChI=1S/C21H30F2O.C8H18/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18;1-3-5-7-8-6-4-2/h12-17,24H,2-11H2,1H3;3-8H2,1-2H3
InChIKeyDXFQWOXZAWMWHV-UHFFFAOYSA-N
MW450.70 g/mol
LogP9.92
Rot. Bonds9

About 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane

2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane (PubChem CID 145464110) has the molecular formula C29H48F2O and a molecular weight of 450.70 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
PubChem CID145464110
Molecular FormulaC29H48F2O
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
SMILESCCCC1CCC(C2CCC(c3cc(F)c(O)c(F)c3)CC2)CC1.CCCCCCCC
InChIInChI=1S/C21H30F2O.C8H18/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18;1-3-5-7-8-6-4-2/h12-17,24H,2-11H2,1H3;3-8H2,1-2H3
InChIKeyDXFQWOXZAWMWHV-UHFFFAOYSA-N
XLogP9.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenol
CID 165344858
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol
CID 71101076
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane?
The IUPAC name of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane (CID 145464110) is 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane.
What is the SMILES notation for 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane?
The canonical SMILES for 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane is CCCC1CCC(C2CCC(c3cc(F)c(O)c(F)c3)CC2)CC1.CCCCCCCC.
What is the InChIKey of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane?
The InChIKey is DXFQWOXZAWMWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O.C8H18/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18;1-3-5-7-8-6-4-2/h12-17,24H,2-11H2,1H3;3-8H2,1-2H3.
What are the key properties of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane?
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane has a molecular weight of 450.70 g/mol, XLogP of 9.92, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane is sourced from PubChem (CID 145464110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).