2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one

C14H16BrF3N2O — CID 107286522

IUPAC2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cc(Br)ccc1C(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C14H16BrF3N2O/c1-9(13(21)20-6-2-3-7-20)19-12-8-10(15)4-5-11(12)14(16,17)18/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyUFQSBTBFVSKHDD-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.89
Rot. Bonds3

About 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one

2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 107286522) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID107286522
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC Name2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cc(Br)ccc1C(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C14H16BrF3N2O/c1-9(13(21)20-6-2-3-7-20)19-12-8-10(15)4-5-11(12)14(16,17)18/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyUFQSBTBFVSKHDD-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 54955580
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 113408314
2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43119481
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
2,5-dibromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 114372812
5-bromo-2-fluoro-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 51130079
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
1-(azepan-1-yl)-2-(2-fluoroanilino)propan-1-one
CID 43086908
2-(4-bromo-3-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083553
5-bromo-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 65307144

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one (CID 107286522) is 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one is CC(Nc1cc(Br)ccc1C(F)(F)F)C(=O)N1CCCC1.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UFQSBTBFVSKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c1-9(13(21)20-6-2-3-7-20)19-12-8-10(15)4-5-11(12)14(16,17)18/h4-5,8-9,19H,2-3,6-7H2,1H3.
What are the key properties of 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one?
2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 365.19 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 107286522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).