N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline

C12H16F3NO — CID 165351005

IUPACN-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline
SMILESCNc1cc(OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)17-10-6-8(12(13,14)15)5-9(7-10)16-4/h5-7,16H,1-4H3
InChIKeyMCRFJUWXBPPFKZ-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.92
Rot. Bonds2

About N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline

N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline (PubChem CID 165351005) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline
PubChem CID165351005
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline
SMILESCNc1cc(OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)17-10-6-8(12(13,14)15)5-9(7-10)16-4/h5-7,16H,1-4H3
InChIKeyMCRFJUWXBPPFKZ-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-N-methyl-5-(trifluoromethyl)aniline
CID 131522513
1-methoxy-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)benzene
CID 166607829
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]pyrrolidine
CID 168513619
1-(2-hydroxyethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559562
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
3-cyclopropyl-N-methyl-5-(trifluoromethyl)aniline
CID 123932964
N-tert-butyl-3-methyl-5-(trifluoromethyl)aniline
CID 118333519
3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 86674700
3-(methoxymethoxy)-N-(methylsulfanylmethyl)-5-(trifluoromethyl)aniline
CID 141449700
N-[3-chloro-5-(trifluoromethyl)phenoxy]methanamine
CID 134433954
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline (CID 165351005) is N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline is CNc1cc(OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline?
The InChIKey is MCRFJUWXBPPFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-11(2,3)17-10-6-8(12(13,14)15)5-9(7-10)16-4/h5-7,16H,1-4H3.
What are the key properties of N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline?
N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline has a molecular weight of 247.26 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 165351005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).