[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride

C6H12ClF3N2O — CID 90216700

IUPAC[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride
SMILESCCC([NH3+])C(=O)NCC(F)(F)F.[Cl-]
InChIInChI=1S/C6H11F3N2O.ClH/c1-2-4(10)5(12)11-3-6(7,8)9;/h4H,2-3,10H2,1H3,(H,11,12);1H
InChIKeyRIQBPWHAXKLGFR-UHFFFAOYSA-N
MW220.62 g/mol
LogP-3.31
Rot. Bonds3

About [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride

[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride (PubChem CID 90216700) has the molecular formula C6H12ClF3N2O and a molecular weight of 220.62 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride
PubChem CID90216700
Molecular FormulaC6H12ClF3N2O
Molecular Weight220.62 g/mol
Exact Mass220.06
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride
SMILESCCC([NH3+])C(=O)NCC(F)(F)F.[Cl-]
InChIInChI=1S/C6H11F3N2O.ClH/c1-2-4(10)5(12)11-3-6(7,8)9;/h4H,2-3,10H2,1H3,(H,11,12);1H
InChIKeyRIQBPWHAXKLGFR-UHFFFAOYSA-N
XLogP-3.31
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.62
LogP ≤ 5-3.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 90734304
2-amino-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 122359947
2-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 89141345
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
2-(3-ethylpentan-2-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 113233685
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 140847076
2-[(3-ethyl-2-hydroxypentyl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 106285348
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
(2S,3S)-3-amino-2-hydroxy-N-(2,2,2-trifluoroethyl)hexanamide
CID 86762421
(E)-2-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
CID 126747436
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104922013
3-methoxy-2-(methylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 144653484

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride (CID 90216700) is [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride is CCC([NH3+])C(=O)NCC(F)(F)F.[Cl-].
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride?
The InChIKey is RIQBPWHAXKLGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O.ClH/c1-2-4(10)5(12)11-3-6(7,8)9;/h4H,2-3,10H2,1H3,(H,11,12);1H.
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride?
[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride has a molecular weight of 220.62 g/mol, XLogP of -3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride is sourced from PubChem (CID 90216700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).