N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide

C12H11ClF3NO3 — CID 159882631

IUPACN-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO3/c1-2-9(18)11(19)17-6-7-3-4-8(13)10(5-7)20-12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19)
InChIKeyNTSHAWLMQSUTPB-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.83
Rot. Bonds5

About N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide

N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide (PubChem CID 159882631) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide
PubChem CID159882631
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC NameN-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO3/c1-2-9(18)11(19)17-6-7-3-4-8(13)10(5-7)20-12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19)
InChIKeyNTSHAWLMQSUTPB-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
CID 134632674
2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
CID 69046821
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618
N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
CID 66670220
4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide
CID 87765289
2-oxo-4-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 160603297
[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
CID 66720697
N-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 28513031
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
CID 62532273
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide
CID 155174188
1-[4-ethyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170909582

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide (CID 159882631) is N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide is CCC(=O)C(=O)NCc1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide?
The InChIKey is NTSHAWLMQSUTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c1-2-9(18)11(19)17-6-7-3-4-8(13)10(5-7)20-12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19).
What are the key properties of N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide?
N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide has a molecular weight of 309.67 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide is sourced from PubChem (CID 159882631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).