1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one

C8H8F3NO — CID 139702299

IUPAC1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one
SMILESCc1c[nH]c(CC(=O)C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO/c1-5-2-6(12-4-5)3-7(13)8(9,10)11/h2,4,12H,3H2,1H3
InChIKeyKGHXUBCJYPHBIE-UHFFFAOYSA-N
MW191.15 g/mol
LogP2.00
Rot. Bonds2

About 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one

1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one (PubChem CID 139702299) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one
PubChem CID139702299
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one
SMILESCc1c[nH]c(CC(=O)C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO/c1-5-2-6(12-4-5)3-7(13)8(9,10)11/h2,4,12H,3H2,1H3
InChIKeyKGHXUBCJYPHBIE-UHFFFAOYSA-N
XLogP2.00
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one (CID 139702299) is 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one is Cc1c[nH]c(CC(=O)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one?
The InChIKey is KGHXUBCJYPHBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-5-2-6(12-4-5)3-7(13)8(9,10)11/h2,4,12H,3H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one?
1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one has a molecular weight of 191.15 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methyl-1H-pyrrol-2-yl)propan-2-one is sourced from PubChem (CID 139702299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).