1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone

C8H9F2NO — CID 123169503

IUPAC1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone
SMILESCC(=O)C1=C(C(C)(F)F)CN=C1
InChIInChI=1S/C8H9F2NO/c1-5(12)6-3-11-4-7(6)8(2,9)10/h3H,4H2,1-2H3
InChIKeyOEEIZGGVQKPAQO-UHFFFAOYSA-N
MW173.16 g/mol
LogP1.61
Rot. Bonds2

About 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone

1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone (PubChem CID 123169503) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone
PubChem CID123169503
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone
SMILESCC(=O)C1=C(C(C)(F)F)CN=C1
InChIInChI=1S/C8H9F2NO/c1-5(12)6-3-11-4-7(6)8(2,9)10/h3H,4H2,1-2H3
InChIKeyOEEIZGGVQKPAQO-UHFFFAOYSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-4-fluoro-3-methyl-5-methyliminopent-3-en-2-one
CID 123603119
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
(Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one
CID 138498265
4-Methyl-3-(methyliminomethyl)pent-3-en-2-one
CID 147133695

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone (CID 123169503) is 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone is CC(=O)C1=C(C(C)(F)F)CN=C1.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone?
The InChIKey is OEEIZGGVQKPAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-5(12)6-3-11-4-7(6)8(2,9)10/h3H,4H2,1-2H3.
What are the key properties of 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone?
1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone has a molecular weight of 173.16 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone is sourced from PubChem (CID 123169503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).