3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline

C16H23F2NO2 — CID 64761247

IUPAC3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline
SMILESCOc1ccc(NC2CC(C)CCC2C)cc1OC(F)F
InChIInChI=1S/C16H23F2NO2/c1-10-4-5-11(2)13(8-10)19-12-6-7-14(20-3)15(9-12)21-16(17)18/h6-7,9-11,13,16,19H,4-5,8H2,1-3H3
InChIKeyNUIZIJKMBZSXGU-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.53
Rot. Bonds5

About 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline

3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline (PubChem CID 64761247) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline
PubChem CID64761247
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline
SMILESCOc1ccc(NC2CC(C)CCC2C)cc1OC(F)F
InChIInChI=1S/C16H23F2NO2/c1-10-4-5-11(2)13(8-10)19-12-6-7-14(20-3)15(9-12)21-16(17)18/h6-7,9-11,13,16,19H,4-5,8H2,1-3H3
InChIKeyNUIZIJKMBZSXGU-UHFFFAOYSA-N
XLogP4.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline?
The IUPAC name of 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline (CID 64761247) is 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline is COc1ccc(NC2CC(C)CCC2C)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline?
The InChIKey is NUIZIJKMBZSXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-10-4-5-11(2)13(8-10)19-12-6-7-14(20-3)15(9-12)21-16(17)18/h6-7,9-11,13,16,19H,4-5,8H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline?
3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline has a molecular weight of 299.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline is sourced from PubChem (CID 64761247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).