2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane

C29H43FO — CID 144684748

IUPAC2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane
SMILESCCCC1CCC(c2ccc(-c3ccc(O)c(F)c3)cc2)CC1.CCCCCCCC
InChIInChI=1S/C21H25FO.C8H18/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19;1-3-5-7-8-6-4-2/h8-16,23H,2-7H2,1H3;3-8H2,1-2H3
InChIKeyBHADEKQJGBLWGZ-UHFFFAOYSA-N
MW426.66 g/mol
LogP9.64
Rot. Bonds9

About 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane

2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane (PubChem CID 144684748) has the molecular formula C29H43FO and a molecular weight of 426.66 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane
PubChem CID144684748
Molecular FormulaC29H43FO
Molecular Weight426.66 g/mol
Exact Mass426.33
IUPAC Name2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane
SMILESCCCC1CCC(c2ccc(-c3ccc(O)c(F)c3)cc2)CC1.CCCCCCCC
InChIInChI=1S/C21H25FO.C8H18/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19;1-3-5-7-8-6-4-2/h8-16,23H,2-7H2,1H3;3-8H2,1-2H3
InChIKeyBHADEKQJGBLWGZ-UHFFFAOYSA-N
XLogP9.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 59.64
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

2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane;propane
CID 145122108
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
CID 162030737
CID 162030737
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
tris(4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);tris(4-[4-(4-ethylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);bis(2-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-(4-methylphenyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene)
CID 160613322
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane?
The IUPAC name of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane (CID 144684748) is 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane.
What is the SMILES notation for 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane?
The canonical SMILES for 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane is CCCC1CCC(c2ccc(-c3ccc(O)c(F)c3)cc2)CC1.CCCCCCCC.
What is the InChIKey of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane?
The InChIKey is BHADEKQJGBLWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO.C8H18/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19;1-3-5-7-8-6-4-2/h8-16,23H,2-7H2,1H3;3-8H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane?
2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane has a molecular weight of 426.66 g/mol, XLogP of 9.64, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane is sourced from PubChem (CID 144684748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).