4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline

C16H22F3NO — CID 81118075

IUPAC4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
SMILESCC1CC(C)CC(OCc2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C16H22F3NO/c1-10-5-11(2)7-14(6-10)21-9-12-3-4-13(20)8-15(12)16(17,18)19/h3-4,8,10-11,14H,5-7,9,20H2,1-2H3
InChIKeyWJXJAIDPBNODGA-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.63
Rot. Bonds3

About 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline

4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline (PubChem CID 81118075) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
PubChem CID81118075
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
SMILESCC1CC(C)CC(OCc2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C16H22F3NO/c1-10-5-11(2)7-14(6-10)21-9-12-3-4-13(20)8-15(12)16(17,18)19/h3-4,8,10-11,14H,5-7,9,20H2,1-2H3
InChIKeyWJXJAIDPBNODGA-UHFFFAOYSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.63
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 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline (CID 81118075) is 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline is CC1CC(C)CC(OCc2ccc(N)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
The InChIKey is WJXJAIDPBNODGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-10-5-11(2)7-14(6-10)21-9-12-3-4-13(20)8-15(12)16(17,18)19/h3-4,8,10-11,14H,5-7,9,20H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline?
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline has a molecular weight of 301.35 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81118075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).