1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone

C10H12F3NO — CID 45081200

IUPAC1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc(C(=O)C(F)(F)F)[nH]1
InChIInChI=1S/C10H12F3NO/c1-9(2,3)7-5-4-6(14-7)8(15)10(11,12)13/h4-5,14H,1-3H3
InChIKeyMDVIGLLOHWLTSJ-UHFFFAOYSA-N
MW219.21 g/mol
LogP3.06
Rot. Bonds1

About 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone

1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 45081200) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone
PubChem CID45081200
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc(C(=O)C(F)(F)F)[nH]1
InChIInChI=1S/C10H12F3NO/c1-9(2,3)7-5-4-6(14-7)8(15)10(11,12)13/h4-5,14H,1-3H3
InChIKeyMDVIGLLOHWLTSJ-UHFFFAOYSA-N
XLogP3.06
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone (CID 45081200) is 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone is CC(C)(C)c1ccc(C(=O)C(F)(F)F)[nH]1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is MDVIGLLOHWLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-9(2,3)7-5-4-6(14-7)8(15)10(11,12)13/h4-5,14H,1-3H3.
What are the key properties of 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 219.21 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 45081200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).