1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one

C9H10F3NO — CID 70828607

IUPAC1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1cn(C)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-3-8(14)6-4-13(2)5-7(6)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyXBDXIGWFZUUGDT-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.64
Rot. Bonds2

About 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one

1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one (PubChem CID 70828607) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one
PubChem CID70828607
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1cn(C)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-3-8(14)6-4-13(2)5-7(6)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyXBDXIGWFZUUGDT-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methyl-1H-pyrrol-3-yl)ethanone
CID 698832
3-Acetyl-1-methylpyrrole
CID 523057
1-[4-(Heptafluoropropyl)-1H-pyrrol-3-yl]ethan-1-one
CID 14238363
2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
CID 14968208
1-(1,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 57737807
4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride
CID 17982043
3-Acetyl-2-difluoromethyl-N-methylpyrrole
CID 75530047
3-Acetyl-1-ethenylpyrrole
CID 10606786
2-Methyl-2H-isoindole-4,7-dione
CID 13355055
1-(1-Butyl-1H-pyrrol-3-yl)ethanone
CID 15112379
1-(1-Isobutyl-1H-pyrrol-3-yl)ethanone
CID 15112380
1-(1-(tert-butyl)-1H-pyrrol-3-yl)ethanone
CID 15112382

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one (CID 70828607) is 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one is CCC(=O)c1cn(C)cc1C(F)(F)F.
What is the InChIKey of 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one?
The InChIKey is XBDXIGWFZUUGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-3-8(14)6-4-13(2)5-7(6)9(10,11)12/h4-5H,3H2,1-2H3.
What are the key properties of 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one?
1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one has a molecular weight of 205.18 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 70828607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).