(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane

C22H24F4O2 — CID 161455344

IUPAC(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
SMILESC.Cc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F
InChIInChI=1S/C21H20F4O2.CH4/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15;/h7-11,13H,3-6H2,1-2H3;1H4
InChIKeyWBBRVFATQIVIFD-UHFFFAOYSA-N
MW396.42 g/mol
LogP6.70
Rot. Bonds3

About (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane

(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane (PubChem CID 161455344) has the molecular formula C22H24F4O2 and a molecular weight of 396.42 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane.

Molecular Properties

Compound Name(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
PubChem CID161455344
Molecular FormulaC22H24F4O2
Molecular Weight396.42 g/mol
Exact Mass396.17
IUPAC Name(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
SMILESC.Cc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F
InChIInChI=1S/C21H20F4O2.CH4/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15;/h7-11,13H,3-6H2,1-2H3;1H4
InChIKeyWBBRVFATQIVIFD-UHFFFAOYSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane?
The IUPAC name of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane (CID 161455344) is (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane.
What is the SMILES notation for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane?
The canonical SMILES for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane is C.Cc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F.
What is the InChIKey of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane?
The InChIKey is WBBRVFATQIVIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O2.CH4/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15;/h7-11,13H,3-6H2,1-2H3;1H4.
What are the key properties of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane?
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane has a molecular weight of 396.42 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane is sourced from PubChem (CID 161455344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).