(3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C13H21F3N2O — CID 97327949

IUPAC(3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(C)CN(CC)[C@H]1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O/c1-4-17(8-10(2)3)11-6-5-7-18(12(11)19)9-13(14,15)16/h11H,2,4-9H2,1,3H3/t11-/m0/s1
InChIKeyBUOQEVKTTZWAAX-NSHDSACASA-N
MW278.32 g/mol
LogP2.44
Rot. Bonds5

About (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 97327949) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97327949
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name(3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(C)CN(CC)[C@H]1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O/c1-4-17(8-10(2)3)11-6-5-7-18(12(11)19)9-13(14,15)16/h11H,2,4-9H2,1,3H3/t11-/m0/s1
InChIKeyBUOQEVKTTZWAAX-NSHDSACASA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 111113295
3-amino-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride
CID 130237017
1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 178098832
(3R)-3-[dicyclopropylmethyl(methyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95621630
N-(5-methoxy-1-methylpyrazol-3-yl)-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 138027045
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95339532
2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid
CID 122066329
3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75469540
(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124784916
3-(2-methylfuran-3-yl)sulfanyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 86799143
2-amino-N-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide;hydrochloride
CID 86814059

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97327949) is (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is C=C(C)CN(CC)[C@H]1CCCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is BUOQEVKTTZWAAX-NSHDSACASA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-4-17(8-10(2)3)11-6-5-7-18(12(11)19)9-13(14,15)16/h11H,2,4-9H2,1,3H3/t11-/m0/s1.
What are the key properties of (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 278.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 97327949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).