N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide

C7H9ClF3NO3 — CID 104701689

IUPACN-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide
SMILESCOCC(NC(=O)C(F)(F)F)C(=O)CCl
InChIInChI=1S/C7H9ClF3NO3/c1-15-3-4(5(13)2-8)12-6(14)7(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyJKDMHVXIIUXHDN-UHFFFAOYSA-N
MW247.60 g/mol
LogP0.49
Rot. Bonds5

About N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide

N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 104701689) has the molecular formula C7H9ClF3NO3 and a molecular weight of 247.60 g/mol. Its IUPAC name is N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide
PubChem CID104701689
Molecular FormulaC7H9ClF3NO3
Molecular Weight247.60 g/mol
Exact Mass247.02
IUPAC NameN-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide
SMILESCOCC(NC(=O)C(F)(F)F)C(=O)CCl
InChIInChI=1S/C7H9ClF3NO3/c1-15-3-4(5(13)2-8)12-6(14)7(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyJKDMHVXIIUXHDN-UHFFFAOYSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
2,2,2-trifluoro-N-(1-methoxybut-3-yn-2-yl)acetamide
CID 130927350
N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide
CID 103516338
methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
CID 10494353
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
3-chloro-N-[2-(2-methoxyethoxy)ethyl]-2-methylpropanamide
CID 62726665
tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate
CID 101431905
N-(1-chloro-3-methoxypropan-2-yl)-2,2-dimethylpropanamide
CID 106182519

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide (CID 104701689) is N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide is COCC(NC(=O)C(F)(F)F)C(=O)CCl.
What is the InChIKey of N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is JKDMHVXIIUXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3NO3/c1-15-3-4(5(13)2-8)12-6(14)7(9,10)11/h4H,2-3H2,1H3,(H,12,14).
What are the key properties of N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide?
N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 247.60 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).