1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone

C11H14F3NO — CID 82495978

IUPAC1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1C(C)C
InChIInChI=1S/C11H14F3NO/c1-6(2)15-7(3)5-9(8(15)4)10(16)11(12,13)14/h5-6H,1-4H3
InChIKeyBDJGBQPDKWCRNI-UHFFFAOYSA-N
MW233.23 g/mol
LogP3.43
Rot. Bonds2

About 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 82495978) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone
PubChem CID82495978
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1C(C)C
InChIInChI=1S/C11H14F3NO/c1-6(2)15-7(3)5-9(8(15)4)10(16)11(12,13)14/h5-6H,1-4H3
InChIKeyBDJGBQPDKWCRNI-UHFFFAOYSA-N
XLogP3.43
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 100594421
N-(3-methoxypropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 110698914
(2R)-2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119369450
2,5-dimethyl-1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrole-3-carboxamide
CID 112764014
2,5-dimethyl-N'-(4-methylbenzoyl)-1-propan-2-ylpyrrole-3-carbohydrazide
CID 9476103
3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid
CID 119237626
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 119997726
N'-(2,5-dimethylfuran-3-carbonyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carbohydrazide
CID 9468163
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 18208847
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(3-methoxypropylamino)ethanone
CID 110653995
2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-methylamino]acetic acid
CID 119172481

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone (CID 82495978) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone is Cc1cc(C(=O)C(F)(F)F)c(C)n1C(C)C.
What is the InChIKey of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is BDJGBQPDKWCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-6(2)15-7(3)5-9(8(15)4)10(16)11(12,13)14/h5-6H,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone?
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 233.23 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 82495978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).