methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate

C12H12F3NO2 — CID 91518282

IUPACmethyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-8(7-11(17)18-2)16-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7H2,1-2H3/b16-8+
InChIKeyPUSNFQCJKUCBID-LZYBPNLTSA-N
MW259.23 g/mol
LogP3.36
Rot. Bonds3

About methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate

methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate (PubChem CID 91518282) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate
PubChem CID91518282
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-8(7-11(17)18-2)16-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7H2,1-2H3/b16-8+
InChIKeyPUSNFQCJKUCBID-LZYBPNLTSA-N
XLogP3.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(Trifluoromethyl)phenyl]iminopentan-2-one
CID 2741227
4-Methylbenzenediazonium;2,2,2-trifluoroacetate
CID 13521309
N-(1-Methyl-3-oxobutylidene)-4-methylaniline
CID 600059
methyl (E,4E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate
CID 11149927
Methyl 3,3,3-trifluoro-2-(phenylimino)propanoate
CID 13699611
ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate
CID 44603969
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
CID 134921680
methyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
CID 134921844
Methyl 5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-ynoate
CID 134989577
Ethyl 3-(4-fluorophenyl)iminobutanoate
CID 139237300
Ethyl 3-(3-methylphenyl)iminobutanoate
CID 85716226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate (CID 91518282) is methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate is COC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate?
The InChIKey is PUSNFQCJKUCBID-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8(7-11(17)18-2)16-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7H2,1-2H3/b16-8+.
What are the key properties of methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate?
methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate has a molecular weight of 259.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate is sourced from PubChem (CID 91518282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).