1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one

C16H19F3N2O — CID 143257539

IUPAC1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one
SMILESCCC(/C(=N/C)c1ccc(C(F)(F)F)cc1)N1CCCC1=O
InChIInChI=1S/C16H19F3N2O/c1-3-13(21-10-4-5-14(21)22)15(20-2)11-6-8-12(9-7-11)16(17,18)19/h6-9,13H,3-5,10H2,1-2H3/b20-15+
InChIKeyVNKCVGRQSWYUSF-HMMYKYKNSA-N
MW312.34 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one

1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one (PubChem CID 143257539) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one
PubChem CID143257539
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one
SMILESCCC(/C(=N/C)c1ccc(C(F)(F)F)cc1)N1CCCC1=O
InChIInChI=1S/C16H19F3N2O/c1-3-13(21-10-4-5-14(21)22)15(20-2)11-6-8-12(9-7-11)16(17,18)19/h6-9,13H,3-5,10H2,1-2H3/b20-15+
InChIKeyVNKCVGRQSWYUSF-HMMYKYKNSA-N
XLogP3.53
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 15130813
2-diazo-N,N-diethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 154708519
1-[2-Methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone
CID 24733368
N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 18755025
1-Ethyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-one
CID 44477235
1-Tert-butyl-4-imino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 56987124
2-[5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 68305261
(7E)-4-butyl-7-[4-(3,3-difluorobutyl)phenyl]-2,8-dimethyl-5,6-dihydro-1,4-diazocin-3-one
CID 89535384
N-[(2S,3E,4Z)-3-ethylidene-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 117806478
N-[(3E,4Z)-3-ethylidene-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 117806547
4,4,4-Trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 123893676
N-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 124115760

Frequently Asked Questions

What is the IUPAC name of 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one (CID 143257539) is 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one is CCC(/C(=N/C)c1ccc(C(F)(F)F)cc1)N1CCCC1=O.
What is the InChIKey of 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one?
The InChIKey is VNKCVGRQSWYUSF-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-3-13(21-10-4-5-14(21)22)15(20-2)11-6-8-12(9-7-11)16(17,18)19/h6-9,13H,3-5,10H2,1-2H3/b20-15+.
What are the key properties of 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one?
1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one has a molecular weight of 312.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methylimino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 143257539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).