2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid

C12H11F3N2O2 — CID 152866492

IUPAC2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid
SMILESC/C(=N\c1ccc(C(F)(F)F)cc1)C(=CN)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c1-7(10(6-16)11(18)19)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,16H2,1H3,(H,18,19)/b10-6?,17-7+
InChIKeyINETZOKWICCWLP-PLFNJPNWSA-N
MW272.23 g/mol
LogP2.72
Rot. Bonds3

About 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid

2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid (PubChem CID 152866492) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid
PubChem CID152866492
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid
SMILESC/C(=N\c1ccc(C(F)(F)F)cc1)C(=CN)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c1-7(10(6-16)11(18)19)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,16H2,1H3,(H,18,19)/b10-6?,17-7+
InChIKeyINETZOKWICCWLP-PLFNJPNWSA-N
XLogP2.72
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
CID 91898112
2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide
CID 162586147
1-methylidene-2-[4-(trifluoromethyl)phenyl]guanidine
CID 174359936
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11300013
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethan(15N)imine
CID 177400507
1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
CID 20701862
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
1-[(E)-2-nitrosoprop-1-enyl]-4-(trifluoromethyl)benzene
CID 166931724
3-phenyliminobutan-2-one
CID 12823040
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
N-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139245860

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid (CID 152866492) is 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid is C/C(=N\c1ccc(C(F)(F)F)cc1)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid?
The InChIKey is INETZOKWICCWLP-PLFNJPNWSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7(10(6-16)11(18)19)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,16H2,1H3,(H,18,19)/b10-6?,17-7+.
What are the key properties of 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid?
2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid has a molecular weight of 272.23 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid is sourced from PubChem (CID 152866492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).