1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

C9H10F3NO — CID 135075410

IUPAC1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(C)c1CC(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6(14)7-3-4-13(2)8(7)5-9(10,11)12/h3-4H,5H2,1-2H3
InChIKeyBVDVZRPMMGBGFS-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.33
Rot. Bonds2

About 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (PubChem CID 135075410) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
PubChem CID135075410
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(C)c1CC(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6(14)7-3-4-13(2)8(7)5-9(10,11)12/h3-4H,5H2,1-2H3
InChIKeyBVDVZRPMMGBGFS-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (CID 135075410) is 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is CC(=O)c1ccn(C)c1CC(F)(F)F.
What is the InChIKey of 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The InChIKey is BVDVZRPMMGBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-6(14)7-3-4-13(2)8(7)5-9(10,11)12/h3-4H,5H2,1-2H3.
What are the key properties of 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone has a molecular weight of 205.18 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 135075410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).