(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane

C13H23F3N2O — CID 171493645

IUPAC(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane
SMILESCC.[H]/N=C(CC)/C(CC)=C(\C(=O)NCC)C(F)(F)F
InChIInChI=1S/C11H17F3N2O.C2H6/c1-4-7(8(15)5-2)9(11(12,13)14)10(17)16-6-3;1-2/h15H,4-6H2,1-3H3,(H,16,17);1-2H3/b9-7+,15-8+;
InChIKeyCOKXXPOKVBPSHM-PYGVOWKASA-N
MW280.33 g/mol
LogP3.85
Rot. Bonds5

About (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane

(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane (PubChem CID 171493645) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane.

Molecular Properties

Compound Name(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane
PubChem CID171493645
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane
SMILESCC.[H]/N=C(CC)/C(CC)=C(\C(=O)NCC)C(F)(F)F
InChIInChI=1S/C11H17F3N2O.C2H6/c1-4-7(8(15)5-2)9(11(12,13)14)10(17)16-6-3;1-2/h15H,4-6H2,1-3H3,(H,16,17);1-2H3/b9-7+,15-8+;
InChIKeyCOKXXPOKVBPSHM-PYGVOWKASA-N
XLogP3.85
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-ethyl-2,2,2-trifluoroacetamide
CID 581108
6,6,6-trifluoro-3,5-diiminohexan-2-one
CID 123221131
(E)-3-amino-N,2-diethylpent-2-enamide
CID 87069257
methyl (Z)-3-(ethylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 134921007
2-iminohexanoic acid
CID 54447751
N-ethyl-2-fluoroprop-2-enamide
CID 138502811
1,3-diethylurea;ethane
CID 142885504
2-(ethylamino)-2-oxoacetic acid;hydrochloride
CID 87148402
N-ethyl-2,3,3-trihydroxyprop-2-enamide
CID 161274596
5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one
CID 174687082
4-hydroxy-2-iminohexanoic acid
CID 174538418
heptane-3,5-diimine
CID 142023911

Frequently Asked Questions

What is the IUPAC name of (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane?
The IUPAC name of (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane (CID 171493645) is (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane.
What is the SMILES notation for (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane?
The canonical SMILES for (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane is CC.[H]/N=C(CC)/C(CC)=C(\C(=O)NCC)C(F)(F)F.
What is the InChIKey of (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane?
The InChIKey is COKXXPOKVBPSHM-PYGVOWKASA-N. The full InChI is InChI=1S/C11H17F3N2O.C2H6/c1-4-7(8(15)5-2)9(11(12,13)14)10(17)16-6-3;1-2/h15H,4-6H2,1-3H3,(H,16,17);1-2H3/b9-7+,15-8+;.
What are the key properties of (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane?
(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane has a molecular weight of 280.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane is sourced from PubChem (CID 171493645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).