3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline

C16H22F3NO — CID 43108619

IUPAC3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2cccc(OC(F)(F)F)c2)CC(C)(C)C1
InChIInChI=1S/C16H22F3NO/c1-11-7-13(10-15(2,3)9-11)20-12-5-4-6-14(8-12)21-16(17,18)19/h4-6,8,11,13,20H,7,9-10H2,1-3H3
InChIKeyYCFOKUVEWDPSIG-UHFFFAOYSA-N
MW301.35 g/mol
LogP5.21
Rot. Bonds3

About 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline

3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 43108619) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID43108619
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2cccc(OC(F)(F)F)c2)CC(C)(C)C1
InChIInChI=1S/C16H22F3NO/c1-11-7-13(10-15(2,3)9-11)20-12-5-4-6-14(8-12)21-16(17,18)19/h4-6,8,11,13,20H,7,9-10H2,1-3H3
InChIKeyYCFOKUVEWDPSIG-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline (CID 43108619) is 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline is CC1CC(Nc2cccc(OC(F)(F)F)c2)CC(C)(C)C1.
What is the InChIKey of 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is YCFOKUVEWDPSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-11-7-13(10-15(2,3)9-11)20-12-5-4-6-14(8-12)21-16(17,18)19/h4-6,8,11,13,20H,7,9-10H2,1-3H3.
What are the key properties of 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline?
3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline has a molecular weight of 301.35 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 43108619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).