2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one

C6H6F3NO — CID 173378887

IUPAC2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one
SMILESCC1NC=C(C(F)(F)F)C1=O
InChIInChI=1S/C6H6F3NO/c1-3-5(11)4(2-10-3)6(7,8)9/h2-3,10H,1H3
InChIKeyQKFKKTMSIJMMPH-UHFFFAOYSA-N
MW165.11 g/mol
LogP0.99
Rot. Bonds

About 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one

2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one (PubChem CID 173378887) has the molecular formula C6H6F3NO and a molecular weight of 165.11 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one
PubChem CID173378887
Molecular FormulaC6H6F3NO
Molecular Weight165.11 g/mol
Exact Mass165.04
IUPAC Name2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one
SMILESCC1NC=C(C(F)(F)F)C1=O
InChIInChI=1S/C6H6F3NO/c1-3-5(11)4(2-10-3)6(7,8)9/h2-3,10H,1H3
InChIKeyQKFKKTMSIJMMPH-UHFFFAOYSA-N
XLogP0.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one (CID 173378887) is 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one is CC1NC=C(C(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one?
The InChIKey is QKFKKTMSIJMMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO/c1-3-5(11)4(2-10-3)6(7,8)9/h2-3,10H,1H3.
What are the key properties of 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one?
2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one has a molecular weight of 165.11 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-1,2-dihydropyrrol-3-one is sourced from PubChem (CID 173378887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).