[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen

C21H23F3O3 — CID 157098918

IUPAC[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)F)c(F)c3)cc2)CC1.[H][H]
InChIInChI=1S/C21H21F3O3.H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(25)26-17-10-11-19(18(22)12-17)27-21(23)24;/h6-14,21H,2-5H2,1H3;1H
InChIKeyAFNNSKZHTFLWMH-UHFFFAOYSA-N
MW380.41 g/mol
LogP6.19
Rot. Bonds5

About [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen

[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen (PubChem CID 157098918) has the molecular formula C21H23F3O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
PubChem CID157098918
Molecular FormulaC21H23F3O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)F)c(F)c3)cc2)CC1.[H][H]
InChIInChI=1S/C21H21F3O3.H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(25)26-17-10-11-19(18(22)12-17)27-21(23)24;/h6-14,21H,2-5H2,1H3;1H
InChIKeyAFNNSKZHTFLWMH-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The IUPAC name of [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen (CID 157098918) is [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen.
What is the SMILES notation for [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The canonical SMILES for [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen is CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)F)c(F)c3)cc2)CC1.[H][H].
What is the InChIKey of [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The InChIKey is AFNNSKZHTFLWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O3.H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(25)26-17-10-11-19(18(22)12-17)27-21(23)24;/h6-14,21H,2-5H2,1H3;1H.
What are the key properties of [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen has a molecular weight of 380.41 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen is sourced from PubChem (CID 157098918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).