2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone

C13H9F3N2O3 — CID 2742071

IUPAC2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
SMILESCc1ccc(-n2cccc2C(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9F3N2O3/c1-8-4-5-9(11(7-8)18(20)21)17-6-2-3-10(17)12(19)13(14,15)16/h2-7H,1H3
InChIKeyLOKLKUZLPWPJEP-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.44
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone

2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone (PubChem CID 2742071) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
PubChem CID2742071
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
SMILESCc1ccc(-n2cccc2C(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9F3N2O3/c1-8-4-5-9(11(7-8)18(20)21)17-6-2-3-10(17)12(19)13(14,15)16/h2-7H,1H3
InChIKeyLOKLKUZLPWPJEP-UHFFFAOYSA-N
XLogP3.44
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
CID 170872126
1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine
CID 170865038
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085055
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
4-methyl-2-nitrophenolate
CID 6989903
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid
CID 11666169
sodium 4-methyl-2-nitrophenolate
CID 12989561
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-deuteriooxy-4-methyl-2-nitrobenzene
CID 138396001
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657554

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone (CID 2742071) is 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone is Cc1ccc(-n2cccc2C(=O)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone?
The InChIKey is LOKLKUZLPWPJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-8-4-5-9(11(7-8)18(20)21)17-6-2-3-10(17)12(19)13(14,15)16/h2-7H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone?
2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone has a molecular weight of 298.22 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 2742071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).