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

C13H12F9NO3 — CID 139965798

IUPACN-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine
SMILESCCC(NC)c1c(OC(F)(F)F)ccc(OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C13H12F9NO3/c1-3-6(23-2)9-7(24-11(14,15)16)4-5-8(25-12(17,18)19)10(9)26-13(20,21)22/h4-6,23H,3H2,1-2H3
InChIKeyUVLBQAROWYIVJL-UHFFFAOYSA-N
MW401.23 g/mol
LogP5.05
Rot. Bonds6

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

N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 139965798) has the molecular formula C13H12F9NO3 and a molecular weight of 401.23 g/mol. Its IUPAC name is N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID139965798
Molecular FormulaC13H12F9NO3
Molecular Weight401.23 g/mol
Exact Mass401.07
IUPAC NameN-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine
SMILESCCC(NC)c1c(OC(F)(F)F)ccc(OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C13H12F9NO3/c1-3-6(23-2)9-7(24-11(14,15)16)4-5-8(25-12(17,18)19)10(9)26-13(20,21)22/h4-6,23H,3H2,1-2H3
InChIKeyUVLBQAROWYIVJL-UHFFFAOYSA-N
XLogP5.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.23
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]ethanamine
CID 139966111
(1R)-N-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 141191403
2-butan-2-ylsulfanyl-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 65136492
1-[2,6-bis(trifluoromethoxy)phenyl]-N,2-dimethylpropan-1-amine
CID 139965943
2-methoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116715413
N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine
CID 105141589
N-methyl-1-[2,4,6-tris(trifluoromethyl)phenyl]propan-1-amine
CID 139965873
(1S)-N-methyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 24890731
1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine
CID 139966129
2-ethoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116716585
(1R)-1-(2,6-dimethylphenyl)-N-methylpropan-1-amine
CID 70333956
1,2,3-tri(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 134237189

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine (CID 139965798) is N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine is CCC(NC)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]propan-1-amine?
The InChIKey is UVLBQAROWYIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F9NO3/c1-3-6(23-2)9-7(24-11(14,15)16)4-5-8(25-12(17,18)19)10(9)26-13(20,21)22/h4-6,23H,3H2,1-2H3.
What are the key properties of N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine?
N-methyl-1-[2,3,6-tris(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 401.23 g/mol, XLogP of 5.05, 6 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]propan-1-amine is sourced from PubChem (CID 139965798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).