N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine

C12H10F9NO3 — CID 139966111

IUPACN-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine
SMILESCNC(C)c1c(OC(F)(F)F)ccc(OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C12H10F9NO3/c1-5(22-2)8-6(23-10(13,14)15)3-4-7(24-11(16,17)18)9(8)25-12(19,20)21/h3-5,22H,1-2H3
InChIKeyVTRWKOCXOXAUNX-UHFFFAOYSA-N
MW387.20 g/mol
LogP4.66
Rot. Bonds5

About N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine

N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine (PubChem CID 139966111) has the molecular formula C12H10F9NO3 and a molecular weight of 387.20 g/mol. Its IUPAC name is N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine
PubChem CID139966111
Molecular FormulaC12H10F9NO3
Molecular Weight387.20 g/mol
Exact Mass387.05
IUPAC NameN-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine
SMILESCNC(C)c1c(OC(F)(F)F)ccc(OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C12H10F9NO3/c1-5(22-2)8-6(23-10(13,14)15)3-4-7(24-11(16,17)18)9(8)25-12(19,20)21/h3-5,22H,1-2H3
InChIKeyVTRWKOCXOXAUNX-UHFFFAOYSA-N
XLogP4.66
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine
CID 139965798
1-[2,6-bis(trifluoromethoxy)phenyl]-N,2-dimethylpropan-1-amine
CID 139965943
N-methyl-1-[2,4,5-tris(trifluoromethoxy)phenyl]ethanamine
CID 139965973
1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine
CID 139966129
1,2,3-tri(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 134237189
1-[2-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine
CID 66277200
N-methyl-1-[4-methyl-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanamine
CID 61280131
1,3-dimethyl-2,4-bis(trifluoromethoxy)benzene
CID 173196133
4-methyl-2-(methylamino)-1-[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 90920038
2,2-dimethoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 79492226
2-methoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116715413
2-butan-2-ylsulfanyl-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 65136492

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine (CID 139966111) is N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine is CNC(C)c1c(OC(F)(F)F)ccc(OC(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is VTRWKOCXOXAUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO3/c1-5(22-2)8-6(23-10(13,14)15)3-4-7(24-11(16,17)18)9(8)25-12(19,20)21/h3-5,22H,1-2H3.
What are the key properties of N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine?
N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 387.20 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 139966111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).