1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine

C21H27F5N2O2 — CID 143882372

IUPAC1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
SMILESCC(F)F.CCC(C)=C/C(=C\c1nc(/C(C)=C/C=N/C=C/OC)oc1C)C(F)(F)F
InChIInChI=1S/C19H23F3N2O2.C2H4F2/c1-6-13(2)11-16(19(20,21)22)12-17-15(4)26-18(24-17)14(3)7-8-23-9-10-25-5;1-2(3)4/h7-12H,6H2,1-5H3;2H,1H3/b10-9+,13-11?,14-7+,16-12+,23-8+;
InChIKeyVWKSBYVNHUJNEP-QJHUATEESA-N
MW434.45 g/mol
LogP7.15
Rot. Bonds7

About 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine

1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine (PubChem CID 143882372) has the molecular formula C21H27F5N2O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
PubChem CID143882372
Molecular FormulaC21H27F5N2O2
Molecular Weight434.45 g/mol
Exact Mass434.20
IUPAC Name1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
SMILESCC(F)F.CCC(C)=C/C(=C\c1nc(/C(C)=C/C=N/C=C/OC)oc1C)C(F)(F)F
InChIInChI=1S/C19H23F3N2O2.C2H4F2/c1-6-13(2)11-16(19(20,21)22)12-17-15(4)26-18(24-17)14(3)7-8-23-9-10-25-5;1-2(3)4/h7-12H,6H2,1-5H3;2H,1H3/b10-9+,13-11?,14-7+,16-12+,23-8+;
InChIKeyVWKSBYVNHUJNEP-QJHUATEESA-N
XLogP7.15
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole
CID 166687913
5-ethenyl-2-propan-2-yl-4-[(1Z,3E)-5,5,5-trifluoropenta-1,3-dienyl]-1,3-oxazole
CID 167089457
(2E,4E)-4-[5-methyl-4-[(1E)-2-(trifluoromethyl)penta-1,3-dienyl]-1,3-oxazol-2-yl]hepta-2,4,6-trien-3-ol
CID 173472453
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 142810880
(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
CID 143882373
4-Methyl-5-(3-methylbut-1-enyl)-2-prop-1-en-2-yl-1,3-oxazole
CID 91514224
2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole
CID 123521613
2-tert-butyl-4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazole
CID 126494594
5-[(1Z)-buta-1,3-dienyl]-2-tert-butyl-4-ethenyl-1,3-oxazole
CID 126510314
2-cyclohepta-1,3,6-trien-1-yl-5-ethenyl-4-[(E)-2-methylhex-1-enyl]-1,3-oxazole
CID 129171323
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-propan-2-yl-1,3-oxazole
CID 134185791
2-propan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,3-oxazole
CID 134597015

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
The IUPAC name of 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine (CID 143882372) is 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine.
What is the SMILES notation for 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
The canonical SMILES for 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine is CC(F)F.CCC(C)=C/C(=C\c1nc(/C(C)=C/C=N/C=C/OC)oc1C)C(F)(F)F.
What is the InChIKey of 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
The InChIKey is VWKSBYVNHUJNEP-QJHUATEESA-N. The full InChI is InChI=1S/C19H23F3N2O2.C2H4F2/c1-6-13(2)11-16(19(20,21)22)12-17-15(4)26-18(24-17)14(3)7-8-23-9-10-25-5;1-2(3)4/h7-12H,6H2,1-5H3;2H,1H3/b10-9+,13-11?,14-7+,16-12+,23-8+;.
What are the key properties of 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine has a molecular weight of 434.45 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine is sourced from PubChem (CID 143882372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).