methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate

C14H14F3NO4 — CID 123164341

IUPACmethyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate
SMILES[H]/N=C(/Cc1cccc(OC(F)(F)F)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H14F3NO4/c1-8(19)12(13(20)21-2)11(18)7-9-4-3-5-10(6-9)22-14(15,16)17/h3-6,12,18H,7H2,1-2H3/b18-11-
InChIKeySAFJCUCYSZBOQW-WQRHYEAKSA-N
MW317.26 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate

methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate (PubChem CID 123164341) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate
PubChem CID123164341
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate
SMILES[H]/N=C(/Cc1cccc(OC(F)(F)F)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H14F3NO4/c1-8(19)12(13(20)21-2)11(18)7-9-4-3-5-10(6-9)22-14(15,16)17/h3-6,12,18H,7H2,1-2H3/b18-11-
InChIKeySAFJCUCYSZBOQW-WQRHYEAKSA-N
XLogP2.53
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(N-hydroxyimino)-3-(3-methoxyphenyl)propanoic acid
CID 127047495
dimethyl 2-[[(4S)-4-(4-methoxyphenyl)-6,6-dimethyl-4,5-dihydrooxazin-3-yl]methyl]propanedioate
CID 101851921
methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate
CID 134945090
methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4-methyl-3-oxopentanoate
CID 134945091
Ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417699
3-(3-methoxyphenyl)isoxazol-5(4H)-one
CID 66587010
Ethyl 2-(4-methoxybenzyl)-3-oxo-4,4,4-trifluorobutanoate
CID 21993363
Methyl 3-(3-(trifluoromethoxy)phenyl)propanoate
CID 22119021
Methyl 5-(2-fluoro-5-methoxyphenyl)-5-imino-3-oxopentanoate
CID 53679177
2-[3-(Trifluoromethyl)phenoxy]ethyl 3-iminobutanoate
CID 53718505
2-[3-(Difluoromethoxy)phenyl]-3-imino-5-phenylcyclopentan-1-one
CID 57010318
2-[3-(Difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one
CID 57052899

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate?
The IUPAC name of methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate (CID 123164341) is methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate?
The canonical SMILES for methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate is [H]/N=C(/Cc1cccc(OC(F)(F)F)c1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is SAFJCUCYSZBOQW-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-8(19)12(13(20)21-2)11(18)7-9-4-3-5-10(6-9)22-14(15,16)17/h3-6,12,18H,7H2,1-2H3/b18-11-.
What are the key properties of methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate?
methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 317.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-imino-4-[3-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 123164341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).