3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline

C16H23F2NO — CID 63736558

IUPAC3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCC1CC(Oc2ccc(N)cc2C(F)F)CC(C)(C)C1
InChIInChI=1S/C16H23F2NO/c1-10-6-12(9-16(2,3)8-10)20-14-5-4-11(19)7-13(14)15(17)18/h4-5,7,10,12,15H,6,8-9,19H2,1-3H3
InChIKeyWDJYCRDSSRIVFY-UHFFFAOYSA-N
MW283.36 g/mol
LogP4.80
Rot. Bonds3

About 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline

3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline (PubChem CID 63736558) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline
PubChem CID63736558
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCC1CC(Oc2ccc(N)cc2C(F)F)CC(C)(C)C1
InChIInChI=1S/C16H23F2NO/c1-10-6-12(9-16(2,3)8-10)20-14-5-4-11(19)7-13(14)15(17)18/h4-5,7,10,12,15H,6,8-9,19H2,1-3H3
InChIKeyWDJYCRDSSRIVFY-UHFFFAOYSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
The IUPAC name of 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline (CID 63736558) is 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
The canonical SMILES for 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline is CC1CC(Oc2ccc(N)cc2C(F)F)CC(C)(C)C1.
What is the InChIKey of 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
The InChIKey is WDJYCRDSSRIVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-10-6-12(9-16(2,3)8-10)20-14-5-4-11(19)7-13(14)15(17)18/h4-5,7,10,12,15H,6,8-9,19H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline has a molecular weight of 283.36 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline is sourced from PubChem (CID 63736558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).