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

C16H22F2N2O — CID 177051349

IUPAC(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(C)(F)F
InChIInChI=1S/C16H22F2N2O/c1-10(2)11(9-14(19-4)16(3,17)18)15-20-12-7-5-6-8-13(12)21-15/h9-10H,5-8H2,1-4H3/b11-9+,19-14-
InChIKeyDVDLVQTVTVCAIO-LHNLDAFRSA-N
MW296.36 g/mol
LogP4.32
Rot. Bonds4

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

(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine (PubChem CID 177051349) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 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.

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
PubChem CID177051349
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
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
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(C)(F)F
InChIInChI=1S/C16H22F2N2O/c1-10(2)11(9-14(19-4)16(3,17)18)15-20-12-7-5-6-8-13(12)21-15/h9-10H,5-8H2,1-4H3/b11-9+,19-14-
InChIKeyDVDLVQTVTVCAIO-LHNLDAFRSA-N
XLogP4.32
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
(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
(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
4-Ethyl-2-(4-fluorocyclohepta-1,3-dien-1-yl)-5-methyl-1,3-oxazole
CID 142936155
(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

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?
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 (CID 177051349) is (E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine.
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?
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 is C/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(C)(F)F.
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?
The InChIKey is DVDLVQTVTVCAIO-LHNLDAFRSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-10(2)11(9-14(19-4)16(3,17)18)15-20-12-7-5-6-8-13(12)21-15/h9-10H,5-8H2,1-4H3/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?
(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine has a molecular weight of 296.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 177051349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).