1H-pyrrole;bis(2,2,2-trifluoroacetic acid)

C8H7F6NO4 — CID 172681481

IUPAC1H-pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc[nH]c1
InChIInChI=1S/C4H5N.2C2HF3O2/c1-2-4-5-3-1;2*3-2(4,5)1(6)7/h1-5H;2*(H,6,7)
InChIKeyALPGZOMSETZLFG-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.28
Rot. Bonds

About 1H-pyrrole;bis(2,2,2-trifluoroacetic acid)

1H-pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172681481) has the molecular formula C8H7F6NO4 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1H-pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1H-pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID172681481
Molecular FormulaC8H7F6NO4
Molecular Weight295.14 g/mol
Exact Mass295.03
IUPAC Name1H-pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc[nH]c1
InChIInChI=1S/C4H5N.2C2HF3O2/c1-2-4-5-3-1;2*3-2(4,5)1(6)7/h1-5H;2*(H,6,7)
InChIKeyALPGZOMSETZLFG-UHFFFAOYSA-N
XLogP2.28
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1H-pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 172681481) is 1H-pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1H-pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1H-pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ALPGZOMSETZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.2C2HF3O2/c1-2-4-5-3-1;2*3-2(4,5)1(6)7/h1-5H;2*(H,6,7).
What are the key properties of 1H-pyrrole;bis(2,2,2-trifluoroacetic acid)?
1H-pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 295.14 g/mol, XLogP of 2.28, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172681481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).