(E)-3-amino-4,4-difluoro-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

C21H25F8N5O2 — CID 177051575

IUPAC(E)-3-amino-4,4-difluoro-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
InChIInChI=1S/C15H19F3N2O.C6H6F5N3O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14;7-4(8)3(12)2(5(13)15)1-14-6(9,10)11/h8-9H,4-7H2,1-3H3;1,4H,12H2,(H2,13,15)/b10-8+,19-13-;3-2+,14-1+
InChIKeyRATBFMVVEPPELR-CFIMQARNSA-N
MW531.45 g/mol
LogP4.77
Rot. Bonds6

About (E)-3-amino-4,4-difluoro-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-difluoro-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 177051575) has the molecular formula C21H25F8N5O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is (E)-3-amino-4,4-difluoro-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-difluoro-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 CID177051575
Molecular FormulaC21H25F8N5O2
Molecular Weight531.45 g/mol
Exact Mass531.19
IUPAC Name(E)-3-amino-4,4-difluoro-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
InChIInChI=1S/C15H19F3N2O.C6H6F5N3O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14;7-4(8)3(12)2(5(13)15)1-14-6(9,10)11/h8-9H,4-7H2,1-3H3;1,4H,12H2,(H2,13,15)/b10-8+,19-13-;3-2+,14-1+
InChIKeyRATBFMVVEPPELR-CFIMQARNSA-N
XLogP4.77
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 54.77
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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Related Compounds

(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]-N-[2-[(E)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]but-2-enamide
CID 177051371
(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
(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane
CID 177051807
2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040375
(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040557
(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine
CID 177051349
(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 177051577
(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide
CID 177051808
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040105
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040376
[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
CID 178040886
(E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine
CID 177051299

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4,4-difluoro-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-difluoro-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 177051575) is (E)-3-amino-4,4-difluoro-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-difluoro-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-difluoro-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.
What is the InChIKey of (E)-3-amino-4,4-difluoro-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 RATBFMVVEPPELR-CFIMQARNSA-N. The full InChI is InChI=1S/C15H19F3N2O.C6H6F5N3O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14;7-4(8)3(12)2(5(13)15)1-14-6(9,10)11/h8-9H,4-7H2,1-3H3;1,4H,12H2,(H2,13,15)/b10-8+,19-13-;3-2+,14-1+.
What are the key properties of (E)-3-amino-4,4-difluoro-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-difluoro-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 531.45 g/mol, XLogP of 4.77, 6 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-difluoro-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 177051575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).