2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine

C12H11F6N5O2 — CID 175898071

IUPAC2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@H](N)c1ncnn1-c1ccc(C(F)(F)F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3N5.C2HF3O2/c1-6(14)9-16-5-17-18(9)8-3-2-7(4-15-8)10(11,12)13;3-2(4,5)1(6)7/h2-6H,14H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeySUUOEIXNYAQJTB-RGMNGODLSA-N
MW371.24 g/mol
LogP2.33
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine

2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 175898071) has the molecular formula C12H11F6N5O2 and a molecular weight of 371.24 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID175898071
Molecular FormulaC12H11F6N5O2
Molecular Weight371.24 g/mol
Exact Mass371.08
IUPAC Name2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@H](N)c1ncnn1-c1ccc(C(F)(F)F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3N5.C2HF3O2/c1-6(14)9-16-5-17-18(9)8-3-2-7(4-15-8)10(11,12)13;3-2(4,5)1(6)7/h2-6H,14H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeySUUOEIXNYAQJTB-RGMNGODLSA-N
XLogP2.33
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine (CID 175898071) is 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine is C[C@H](N)c1ncnn1-c1ccc(C(F)(F)F)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is SUUOEIXNYAQJTB-RGMNGODLSA-N. The full InChI is InChI=1S/C10H10F3N5.C2HF3O2/c1-6(14)9-16-5-17-18(9)8-3-2-7(4-15-8)10(11,12)13;3-2(4,5)1(6)7/h2-6H,14H2,1H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine?
2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 371.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;(1S)-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 175898071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).