N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide

C10H12F6N2O2 — CID 133065082

IUPACN-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide
SMILESC/C(CNC(=O)C(F)(F)F)=C(/C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H12F6N2O2/c1-5(3-17-7(19)9(11,12)13)6(2)4-18-8(20)10(14,15)16/h3-4H2,1-2H3,(H,17,19)(H,18,20)/b6-5+
InChIKeyBNEXCBHFWFUXFO-AATRIKPKSA-N
MW306.21 g/mol
LogP1.68
Rot. Bonds4

About N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide

N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 133065082) has the molecular formula C10H12F6N2O2 and a molecular weight of 306.21 g/mol. Its IUPAC name is N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID133065082
Molecular FormulaC10H12F6N2O2
Molecular Weight306.21 g/mol
Exact Mass306.08
IUPAC NameN-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide
SMILESC/C(CNC(=O)C(F)(F)F)=C(/C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H12F6N2O2/c1-5(3-17-7(19)9(11,12)13)6(2)4-18-8(20)10(14,15)16/h3-4H2,1-2H3,(H,17,19)(H,18,20)/b6-5+
InChIKeyBNEXCBHFWFUXFO-AATRIKPKSA-N
XLogP1.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide (CID 133065082) is N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide is C/C(CNC(=O)C(F)(F)F)=C(/C)CNC(=O)C(F)(F)F.
What is the InChIKey of N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is BNEXCBHFWFUXFO-AATRIKPKSA-N. The full InChI is InChI=1S/C10H12F6N2O2/c1-5(3-17-7(19)9(11,12)13)6(2)4-18-8(20)10(14,15)16/h3-4H2,1-2H3,(H,17,19)(H,18,20)/b6-5+.
What are the key properties of N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 306.21 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]but-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 133065082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).