2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine

C13H18F3NO2 — CID 116719687

IUPAC2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCOC(C(C)C)C(N)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-8(2)12(18-3)11(17)9-6-4-5-7-10(9)19-13(14,15)16/h4-8,11-12H,17H2,1-3H3
InChIKeyUUGYLNPZJYEDBB-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.26
Rot. Bonds5

About 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine

2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 116719687) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID116719687
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCOC(C(C)C)C(N)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-8(2)12(18-3)11(17)9-6-4-5-7-10(9)19-13(14,15)16/h4-8,11-12H,17H2,1-3H3
InChIKeyUUGYLNPZJYEDBB-UHFFFAOYSA-N
XLogP3.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116720833
N-ethyl-2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116720263
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
(1R,2R)-1-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-ol
CID 165345159
(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249788
(1R)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171243055
3,3,3-trifluoro-1-(2-methoxyphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311703
2,2-dimethoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 79492226
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine (CID 116719687) is 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine is COC(C(C)C)C(N)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is UUGYLNPZJYEDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-8(2)12(18-3)11(17)9-6-4-5-7-10(9)19-13(14,15)16/h4-8,11-12H,17H2,1-3H3.
What are the key properties of 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine?
2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 116719687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).