(2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H19F3N2O — CID 114489942

IUPAC(2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCN1
InChIInChI=1S/C13H19F3N2O/c1-2-12(6-3-7-17-12)11(19)18-8-4-10(5-9-18)13(14,15)16/h4,17H,2-3,5-9H2,1H3
InChIKeyVJXDZGWELRFNHZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.24
Rot. Bonds2

About (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489942) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489942
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name(2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCN1
InChIInChI=1S/C13H19F3N2O/c1-2-12(6-3-7-17-12)11(19)18-8-4-10(5-9-18)13(14,15)16/h4,17H,2-3,5-9H2,1H3
InChIKeyVJXDZGWELRFNHZ-UHFFFAOYSA-N
XLogP2.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide
CID 172877858
(3Z)-3-ethylidene-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 70334851
(3Z)-N-ethyl-3-ethylidene-4,4-difluoropyrrolidine-2-carboxamide
CID 70335154
Tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
CID 139371742
3,3-Difluoro-1,10-diazaspiro[4.6]undec-7-en-11-one
CID 139371875
1-(2,2,2-Trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one
CID 139371920
(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide
CID 175623938
(2R)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930309
(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930310
[(2R)-pyrrolidin-2-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104930317
(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930320
(3,3-dimethylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 105569261

Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489942) is (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCN1.
What is the InChIKey of (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is VJXDZGWELRFNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-2-12(6-3-7-17-12)11(19)18-8-4-10(5-9-18)13(14,15)16/h4,17H,2-3,5-9H2,1H3.
What are the key properties of (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 276.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).