N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)

C19H17F9N2O4 — CID 154884560

IUPACN-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1c(F)cc(F)cc1F)Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F3N2.2C2HF3O2/c1-20(10-11-3-2-5-19-9-11)6-4-13-14(17)7-12(16)8-15(13)18;2*3-2(4,5)1(6)7/h2-3,5,7-9H,4,6,10H2,1H3;2*(H,6,7)
InChIKeyAGCDFZVLHZAFCQ-UHFFFAOYSA-N
MW508.34 g/mol
LogP4.44
Rot. Bonds5

About N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154884560) has the molecular formula C19H17F9N2O4 and a molecular weight of 508.34 g/mol. Its IUPAC name is N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154884560
Molecular FormulaC19H17F9N2O4
Molecular Weight508.34 g/mol
Exact Mass508.10
IUPAC NameN-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1c(F)cc(F)cc1F)Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F3N2.2C2HF3O2/c1-20(10-11-3-2-5-19-9-11)6-4-13-14(17)7-12(16)8-15(13)18;2*3-2(4,5)1(6)7/h2-3,5,7-9H,4,6,10H2,1H3;2*(H,6,7)
InChIKeyAGCDFZVLHZAFCQ-UHFFFAOYSA-N
XLogP4.44
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 173402275
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1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
N'-methyl-N'-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62559877
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CID 62052978
(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694443
N-methyl-2-pyridin-2-yl-N-(pyridin-3-ylmethyl)ethanamine
CID 2055754
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
CID 43563550
1-(2,4-difluorophenyl)-N'-methyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 107519684
3-(2,5-difluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 86827651
2-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724716
2,2-dimethyl-3-[methyl(pyridin-3-ylmethyl)amino]-1-phenylpropan-1-one
CID 63196149

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154884560) is N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(CCc1c(F)cc(F)cc1F)Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AGCDFZVLHZAFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2.2C2HF3O2/c1-20(10-11-3-2-5-19-9-11)6-4-13-14(17)7-12(16)8-15(13)18;2*3-2(4,5)1(6)7/h2-3,5,7-9H,4,6,10H2,1H3;2*(H,6,7).
What are the key properties of N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154884560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).