2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid

C7H9F3N2O2 — CID 153085878

IUPAC2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid
SMILESC/C(=N\CC(F)(F)F)C(=CN)C(=O)O
InChIInChI=1S/C7H9F3N2O2/c1-4(5(2-11)6(13)14)12-3-7(8,9)10/h2H,3,11H2,1H3,(H,13,14)/b5-2?,12-4+
InChIKeyLDCXHKOUAMWDQG-OCNJVKKDSA-N
MW210.15 g/mol
LogP0.94
Rot. Bonds3

About 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid

2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid (PubChem CID 153085878) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid
PubChem CID153085878
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid
SMILESC/C(=N\CC(F)(F)F)C(=CN)C(=O)O
InChIInChI=1S/C7H9F3N2O2/c1-4(5(2-11)6(13)14)12-3-7(8,9)10/h2H,3,11H2,1H3,(H,13,14)/b5-2?,12-4+
InChIKeyLDCXHKOUAMWDQG-OCNJVKKDSA-N
XLogP0.94
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.94
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

2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid
CID 152866492
methyl N'-(2,2,2-trifluoroethyl)carbamimidate
CID 162589776
2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid
CID 142010221
3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide
CID 177032982
N-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethanimidamide
CID 168742254
ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
CID 174139191
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
CID 169213537
2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid
CID 146921339
2-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal
CID 168930680
N'-(2,2-difluoro-3-oxobutyl)ethanimidamide
CID 123948626
(2Z)-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)propan-1-imine
CID 163372878

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid (CID 153085878) is 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid is C/C(=N\CC(F)(F)F)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid?
The InChIKey is LDCXHKOUAMWDQG-OCNJVKKDSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-4(5(2-11)6(13)14)12-3-7(8,9)10/h2H,3,11H2,1H3,(H,13,14)/b5-2?,12-4+.
What are the key properties of 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid?
2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid has a molecular weight of 210.15 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-(2,2,2-trifluoroethylimino)butanoic acid is sourced from PubChem (CID 153085878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).