2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid

C9H12F3N3O2 — CID 172788973

IUPAC2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1c[nH]c([C@@H]2CCCN2)n1
InChIInChI=1S/C7H11N3.C2HF3O2/c1-2-6(8-3-1)7-9-4-5-10-7;3-2(4,5)1(6)7/h4-6,8H,1-3H2,(H,9,10);(H,6,7)/t6-;/m0./s1
InChIKeyPHJCTFIAZRFUBO-RGMNGODLSA-N
MW251.21 g/mol
LogP1.47
Rot. Bonds1

About 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid

2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 172788973) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID172788973
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1c[nH]c([C@@H]2CCCN2)n1
InChIInChI=1S/C7H11N3.C2HF3O2/c1-2-6(8-3-1)7-9-4-5-10-7;3-2(4,5)1(6)7/h4-6,8H,1-3H2,(H,9,10);(H,6,7)/t6-;/m0./s1
InChIKeyPHJCTFIAZRFUBO-RGMNGODLSA-N
XLogP1.47
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid (CID 172788973) is 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1c[nH]c([C@@H]2CCCN2)n1.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is PHJCTFIAZRFUBO-RGMNGODLSA-N. The full InChI is InChI=1S/C7H11N3.C2HF3O2/c1-2-6(8-3-1)7-9-4-5-10-7;3-2(4,5)1(6)7/h4-6,8H,1-3H2,(H,9,10);(H,6,7)/t6-;/m0./s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 251.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172788973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).