(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide

C23H28F3N3O2 — CID 177051348

IUPAC(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(C)(F)F.NC(=O)c1cccc(F)c1
InChIInChI=1S/C16H22F2N2O.C7H6FNO/c1-10(2)11(9-14(19-4)16(3,17)18)15-20-12-7-5-6-8-13(12)21-15;8-6-3-1-2-5(4-6)7(9)10/h9-10H,5-8H2,1-4H3;1-4H,(H2,9,10)/b11-9+,19-14-;
InChIKeyHSPAFHZEXKOCLP-BJCDMIRNSA-N
MW435.49 g/mol
LogP5.24
Rot. Bonds5

About (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide

(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide (PubChem CID 177051348) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide.

Molecular Properties

Compound Name(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide
PubChem CID177051348
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(C)(F)F.NC(=O)c1cccc(F)c1
InChIInChI=1S/C16H22F2N2O.C7H6FNO/c1-10(2)11(9-14(19-4)16(3,17)18)15-20-12-7-5-6-8-13(12)21-15;8-6-3-1-2-5(4-6)7(9)10/h9-10H,5-8H2,1-4H3;1-4H,(H2,9,10)/b11-9+,19-14-;
InChIKeyHSPAFHZEXKOCLP-BJCDMIRNSA-N
XLogP5.24
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide with MolForge

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Related Compounds

(E)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-N,N-dimethylprop-2-enamide
CID 177380559
2-Phenyl-4-methyl-5-(trifluoromethyl)oxazole
CID 14981349
4,5-Diphenyl-2-(trifluoromethyl)-1,3-oxazole
CID 18701814
4-phenyl-2-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1,3-oxazole
CID 135030030
4-Butan-2-yl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole
CID 10730671
5-(4-Fluorophenyl)-4-methyl-2-phenyl-1,3-oxazole
CID 11687481
4-Benzyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole
CID 14981347
4-(4-Fluorophenyl)-5-methyl-2-phenyl-1,3-oxazole
CID 15446597
2-(3,3-Difluoropropyl)-4,5-diphenyl-1,3-oxazole
CID 154707016
Oxazole, 2-(1-methylethyl)-4,5-diphenyl-
CID 10244505
2-Phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 12655157
2-(2-Methylpropyl)-4,5-diphenyl-1,3-oxazole
CID 22898696

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide?
The IUPAC name of (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide (CID 177051348) is (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide.
What is the SMILES notation for (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide?
The canonical SMILES for (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide is C/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(C)(F)F.NC(=O)c1cccc(F)c1.
What is the InChIKey of (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide?
The InChIKey is HSPAFHZEXKOCLP-BJCDMIRNSA-N. The full InChI is InChI=1S/C16H22F2N2O.C7H6FNO/c1-10(2)11(9-14(19-4)16(3,17)18)15-20-12-7-5-6-8-13(12)21-15;8-6-3-1-2-5(4-6)7(9)10/h9-10H,5-8H2,1-4H3;1-4H,(H2,9,10)/b11-9+,19-14-;.
What are the key properties of (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide?
(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide has a molecular weight of 435.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide is sourced from PubChem (CID 177051348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).