(1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine

C12H13F3N4 — CID 167449115

IUPAC(1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](c1ncc(Cc2ccncc2)[nH]1)C(F)(F)F
InChIInChI=1S/C12H13F3N4/c1-16-10(12(13,14)15)11-18-7-9(19-11)6-8-2-4-17-5-3-8/h2-5,7,10,16H,6H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyIZSAEGDFTCYTJS-JTQLQIEISA-N
MW270.26 g/mol
LogP2.22
Rot. Bonds4

About (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine

(1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine (PubChem CID 167449115) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine
PubChem CID167449115
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name(1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](c1ncc(Cc2ccncc2)[nH]1)C(F)(F)F
InChIInChI=1S/C12H13F3N4/c1-16-10(12(13,14)15)11-18-7-9(19-11)6-8-2-4-17-5-3-8/h2-5,7,10,16H,6H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyIZSAEGDFTCYTJS-JTQLQIEISA-N
XLogP2.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine (CID 167449115) is (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine is CN[C@@H](c1ncc(Cc2ccncc2)[nH]1)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine?
The InChIKey is IZSAEGDFTCYTJS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F3N4/c1-16-10(12(13,14)15)11-18-7-9(19-11)6-8-2-4-17-5-3-8/h2-5,7,10,16H,6H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine?
(1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine has a molecular weight of 270.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-N-methyl-1-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]ethanamine is sourced from PubChem (CID 167449115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).