(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal

C6H7F3N2O — CID 89008720

IUPAC(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal
SMILESC/N=C(C(/C=O)=C\N)\C(F)(F)F
InChIInChI=1S/C6H7F3N2O/c1-11-5(6(7,8)9)4(2-10)3-12/h2-3H,10H2,1H3/b4-2-,11-5-
InChIKeyNUTABICHWWHZEQ-NLYFXTHYSA-N
MW180.13 g/mol
LogP0.66
Rot. Bonds2

About (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal

(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal (PubChem CID 89008720) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal.

Molecular Properties

Compound Name(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal
PubChem CID89008720
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal
SMILESC/N=C(C(/C=O)=C\N)\C(F)(F)F
InChIInChI=1S/C6H7F3N2O/c1-11-5(6(7,8)9)4(2-10)3-12/h2-3H,10H2,1H3/b4-2-,11-5-
InChIKeyNUTABICHWWHZEQ-NLYFXTHYSA-N
XLogP0.66
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal?
The IUPAC name of (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal (CID 89008720) is (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal.
What is the SMILES notation for (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal?
The canonical SMILES for (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal is C/N=C(C(/C=O)=C\N)\C(F)(F)F.
What is the InChIKey of (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal?
The InChIKey is NUTABICHWWHZEQ-NLYFXTHYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-11-5(6(7,8)9)4(2-10)3-12/h2-3H,10H2,1H3/b4-2-,11-5-.
What are the key properties of (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal?
(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal has a molecular weight of 180.13 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-methyliminobutanal is sourced from PubChem (CID 89008720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).