5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline

C16H22F3NO — CID 43126976

IUPAC5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCC1CC(Oc2ccc(C(F)(F)F)cc2N)CC(C)(C)C1
InChIInChI=1S/C16H22F3NO/c1-10-6-12(9-15(2,3)8-10)21-14-5-4-11(7-13(14)20)16(17,18)19/h4-5,7,10,12H,6,8-9,20H2,1-3H3
InChIKeyJZXPQRBJCSJVFB-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.88
Rot. Bonds2

About 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline

5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline (PubChem CID 43126976) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline
PubChem CID43126976
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCC1CC(Oc2ccc(C(F)(F)F)cc2N)CC(C)(C)C1
InChIInChI=1S/C16H22F3NO/c1-10-6-12(9-15(2,3)8-10)21-14-5-4-11(7-13(14)20)16(17,18)19/h4-5,7,10,12H,6,8-9,20H2,1-3H3
InChIKeyJZXPQRBJCSJVFB-UHFFFAOYSA-N
XLogP4.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.88
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 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
The IUPAC name of 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline (CID 43126976) is 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline.
What is the SMILES notation for 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
The canonical SMILES for 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline is CC1CC(Oc2ccc(C(F)(F)F)cc2N)CC(C)(C)C1.
What is the InChIKey of 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
The InChIKey is JZXPQRBJCSJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-10-6-12(9-15(2,3)8-10)21-14-5-4-11(7-13(14)20)16(17,18)19/h4-5,7,10,12H,6,8-9,20H2,1-3H3.
What are the key properties of 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline has a molecular weight of 301.35 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-(3,3,5-trimethylcyclohexyl)oxyaniline is sourced from PubChem (CID 43126976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).