N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide

C5H4BrF3N2O — CID 162566915

IUPACN-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide
SMILESNC=C(Br)/C=N/C(=O)C(F)(F)F
InChIInChI=1S/C5H4BrF3N2O/c6-3(1-10)2-11-4(12)5(7,8)9/h1-2H,10H2/b3-1?,11-2+
InChIKeyCCJSQMVIJIYRAQ-IOFOFLEASA-N
MW245.00 g/mol
LogP1.34
Rot. Bonds1

About N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide

N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide (PubChem CID 162566915) has the molecular formula C5H4BrF3N2O and a molecular weight of 245.00 g/mol. Its IUPAC name is N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide
PubChem CID162566915
Molecular FormulaC5H4BrF3N2O
Molecular Weight245.00 g/mol
Exact Mass243.95
IUPAC NameN-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide
SMILESNC=C(Br)/C=N/C(=O)C(F)(F)F
InChIInChI=1S/C5H4BrF3N2O/c6-3(1-10)2-11-4(12)5(7,8)9/h1-2H,10H2/b3-1?,11-2+
InChIKeyCCJSQMVIJIYRAQ-IOFOFLEASA-N
XLogP1.34
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.00
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide (CID 162566915) is N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide is NC=C(Br)/C=N/C(=O)C(F)(F)F.
What is the InChIKey of N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide?
The InChIKey is CCJSQMVIJIYRAQ-IOFOFLEASA-N. The full InChI is InChI=1S/C5H4BrF3N2O/c6-3(1-10)2-11-4(12)5(7,8)9/h1-2H,10H2/b3-1?,11-2+.
What are the key properties of N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide?
N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide has a molecular weight of 245.00 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-bromoprop-2-enylidene)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162566915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).