1H-pyrrole;2,2,2-trifluoroacetic acid

C6H6F3NO2 — CID 158422181

IUPAC1H-pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc[nH]c1
InChIInChI=1S/C4H5N.C2HF3O2/c1-2-4-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyHAPUFQQJJOPOMR-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.65
Rot. Bonds

About 1H-pyrrole;2,2,2-trifluoroacetic acid

1H-pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 158422181) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 1H-pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-pyrrole;2,2,2-trifluoroacetic acid
PubChem CID158422181
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name1H-pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc[nH]c1
InChIInChI=1S/C4H5N.C2HF3O2/c1-2-4-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyHAPUFQQJJOPOMR-UHFFFAOYSA-N
XLogP1.65
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-pyrrole;2,2,2-trifluoroacetic acid (CID 158422181) is 1H-pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is HAPUFQQJJOPOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C2HF3O2/c1-2-4-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7).
What are the key properties of 1H-pyrrole;2,2,2-trifluoroacetic acid?
1H-pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 181.11 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158422181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).