1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone

C9H10F3NO — CID 14968212

IUPAC1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCCn1ccc(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C9H10F3NO/c1-3-13-5-4-7(6(13)2)8(14)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyFJJFHXVRXQQJCX-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.56
Rot. Bonds2

About 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone

1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 14968212) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone
PubChem CID14968212
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCCn1ccc(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C9H10F3NO/c1-3-13-5-4-7(6(13)2)8(14)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyFJJFHXVRXQQJCX-UHFFFAOYSA-N
XLogP2.56
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone (CID 14968212) is 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone is CCn1ccc(C(=O)C(F)(F)F)c1C.
What is the InChIKey of 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is FJJFHXVRXQQJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-3-13-5-4-7(6(13)2)8(14)9(10,11)12/h4-5H,3H2,1-2H3.
What are the key properties of 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone?
1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 205.18 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 14968212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).