(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine

C21H24F9N5O2 — CID 177051651

IUPAC(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(F)(F)F.NC(=O)C(/C=N/C(F)(F)F)=C(/N)C(F)(F)F
InChIInChI=1S/C15H19F3N2O.C6H5F6N3O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14;7-5(8,9)3(13)2(4(14)16)1-15-6(10,11)12/h8-9H,4-7H2,1-3H3;1H,13H2,(H2,14,16)/b10-8+,19-13-;3-2+,15-1+
InChIKeyKLBYVSIWEKCHJB-XSSKFHATSA-N
MW549.44 g/mol
LogP5.06
Rot. Bonds5

About (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine

(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine (PubChem CID 177051651) has the molecular formula C21H24F9N5O2 and a molecular weight of 549.44 g/mol. Its IUPAC name is (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine.

Molecular Properties

Compound Name(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
PubChem CID177051651
Molecular FormulaC21H24F9N5O2
Molecular Weight549.44 g/mol
Exact Mass549.18
IUPAC Name(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(F)(F)F.NC(=O)C(/C=N/C(F)(F)F)=C(/N)C(F)(F)F
InChIInChI=1S/C15H19F3N2O.C6H5F6N3O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14;7-5(8,9)3(13)2(4(14)16)1-15-6(10,11)12/h8-9H,4-7H2,1-3H3;1H,13H2,(H2,14,16)/b10-8+,19-13-;3-2+,15-1+
InChIKeyKLBYVSIWEKCHJB-XSSKFHATSA-N
XLogP5.06
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
The IUPAC name of (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine (CID 177051651) is (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine.
What is the SMILES notation for (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
The canonical SMILES for (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine is C/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(F)(F)F.NC(=O)C(/C=N/C(F)(F)F)=C(/N)C(F)(F)F.
What is the InChIKey of (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
The InChIKey is KLBYVSIWEKCHJB-XSSKFHATSA-N. The full InChI is InChI=1S/C15H19F3N2O.C6H5F6N3O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14;7-5(8,9)3(13)2(4(14)16)1-15-6(10,11)12/h8-9H,4-7H2,1-3H3;1H,13H2,(H2,14,16)/b10-8+,19-13-;3-2+,15-1+.
What are the key properties of (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine has a molecular weight of 549.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine is sourced from PubChem (CID 177051651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).