3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one

C9H8F3NO — CID 57002890

IUPAC3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one
SMILESCC1(C(=O)CC(F)=C(F)F)C=CC=N1
InChIInChI=1S/C9H8F3NO/c1-9(3-2-4-13-9)7(14)5-6(10)8(11)12/h2-4H,5H2,1H3
InChIKeyTXQBKBFMCRNSCF-UHFFFAOYSA-N
MW203.16 g/mol
LogP2.42
Rot. Bonds3

About 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one

3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one (PubChem CID 57002890) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one
PubChem CID57002890
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one
SMILESCC1(C(=O)CC(F)=C(F)F)C=CC=N1
InChIInChI=1S/C9H8F3NO/c1-9(3-2-4-13-9)7(14)5-6(10)8(11)12/h2-4H,5H2,1H3
InChIKeyTXQBKBFMCRNSCF-UHFFFAOYSA-N
XLogP2.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one?
The IUPAC name of 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one (CID 57002890) is 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one.
What is the SMILES notation for 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one?
The canonical SMILES for 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one is CC1(C(=O)CC(F)=C(F)F)C=CC=N1.
What is the InChIKey of 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one?
The InChIKey is TXQBKBFMCRNSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO/c1-9(3-2-4-13-9)7(14)5-6(10)8(11)12/h2-4H,5H2,1H3.
What are the key properties of 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one?
3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one has a molecular weight of 203.16 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-1-(2-methylpyrrol-2-yl)but-3-en-1-one is sourced from PubChem (CID 57002890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).