[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone

C13H15F3N2O — CID 55159465

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCN(C)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H15F3N2O/c1-17(2)9-3-4-18(7-9)13(19)8-5-10(14)12(16)11(15)6-8/h5-6,9H,3-4,7H2,1-2H3
InChIKeySCOFDFHHANAMSE-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.88
Rot. Bonds2

About [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone

[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 55159465) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID55159465
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCN(C)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H15F3N2O/c1-17(2)9-3-4-18(7-9)13(19)8-5-10(14)12(16)11(15)6-8/h5-6,9H,3-4,7H2,1-2H3
InChIKeySCOFDFHHANAMSE-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-fluoro-4-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166231
1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 55160200
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
(3-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 103644623
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
CID 63165483
(4-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188938
(4-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63189041
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone (CID 55159465) is [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone is CN(C)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is SCOFDFHHANAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-17(2)9-3-4-18(7-9)13(19)8-5-10(14)12(16)11(15)6-8/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 272.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 55159465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).