5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid

C12H10F5NO2 — CID 155227452

IUPAC5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(F)c(C2=NCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9F2N.C2HF3O2/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;3-2(4,5)1(6)7/h3-4,6H,1-2,5H2;(H,6,7)
InChIKeyNELGORGNWXYVFV-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.18
Rot. Bonds1

About 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid

5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155227452) has the molecular formula C12H10F5NO2 and a molecular weight of 295.21 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155227452
Molecular FormulaC12H10F5NO2
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(F)c(C2=NCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9F2N.C2HF3O2/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;3-2(4,5)1(6)7/h3-4,6H,1-2,5H2;(H,6,7)
InChIKeyNELGORGNWXYVFV-UHFFFAOYSA-N
XLogP3.18
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid (CID 155227452) is 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid is Fc1ccc(F)c(C2=NCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is NELGORGNWXYVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N.C2HF3O2/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;3-2(4,5)1(6)7/h3-4,6H,1-2,5H2;(H,6,7).
What are the key properties of 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid?
5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 295.21 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155227452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).