2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone

C14H17F3N2O — CID 60703975

IUPAC2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(NCC(=O)N2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c1-10-4-5-11(8-12(10)14(15,16)17)18-9-13(20)19-6-2-3-7-19/h4-5,8,18H,2-3,6-7,9H2,1H3
InChIKeyIZYJKEUTWBRFPI-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.05
Rot. Bonds3

About 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone

2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone (PubChem CID 60703975) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
PubChem CID60703975
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(NCC(=O)N2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c1-10-4-5-11(8-12(10)14(15,16)17)18-9-13(20)19-6-2-3-7-19/h4-5,8,18H,2-3,6-7,9H2,1H3
InChIKeyIZYJKEUTWBRFPI-UHFFFAOYSA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
CID 55477689
N-butan-2-yl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60721340
N,N-dimethyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 54940880
1-[2-[4-fluoro-3-(trifluoromethyl)anilino]acetyl]piperidine-3-carboxamide
CID 71858061
1-(2,2-dimethylpropanoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 51297121
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
CID 107573726
2-(2,3-dihydro-1H-inden-5-ylamino)-1-pyrrolidin-1-ylethanone
CID 28578084
2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
CID 106751115
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
1-(4-acetylpiperazin-1-yl)-2-[4-(trifluoromethyl)anilino]ethanone
CID 108996185
1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone
CID 79055078
N-butyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60703977

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone (CID 60703975) is 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone is Cc1ccc(NCC(=O)N2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone?
The InChIKey is IZYJKEUTWBRFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-10-4-5-11(8-12(10)14(15,16)17)18-9-13(20)19-6-2-3-7-19/h4-5,8,18H,2-3,6-7,9H2,1H3.
What are the key properties of 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone?
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone has a molecular weight of 286.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 60703975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).