2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene

C12H19F3N2 — CID 144518336

IUPAC2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene
SMILESC=C/C(C)=C/C.C=NC/C(=N\CC)C(F)(F)F
InChIInChI=1S/C6H9F3N2.C6H10/c1-3-11-5(4-10-2)6(7,8)9;1-4-6(3)5-2/h2-4H2,1H3;4-5H,1H2,2-3H3/b11-5+;6-5+
InChIKeyCWANQBBLASHJRS-ULCSBCSESA-N
MW248.29 g/mol
LogP3.85
Rot. Bonds4

About 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene

2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene (PubChem CID 144518336) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene.

Molecular Properties

Compound Name2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene
PubChem CID144518336
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene
SMILESC=C/C(C)=C/C.C=NC/C(=N\CC)C(F)(F)F
InChIInChI=1S/C6H9F3N2.C6H10/c1-3-11-5(4-10-2)6(7,8)9;1-4-6(3)5-2/h2-4H2,1H3;4-5H,1H2,2-3H3/b11-5+;6-5+
InChIKeyCWANQBBLASHJRS-ULCSBCSESA-N
XLogP3.85
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-ethyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123705581
(2E)-3-methyl-N-(3,3,3-trifluoropropyl)penta-2,4-dien-1-imine
CID 123834038
(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine
CID 139506661
(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine
CID 143684725
ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
CID 155731310
ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]propan-2-imine
CID 172242050
(3E)-4-(difluoromethyl)-N-methylhexa-3,5-dien-2-imine;ethane
CID 144002609
N-[(2E)-3-(difluoromethyl)penta-2,4-dien-2-yl]ethanimine;ethane
CID 177976274

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene?
The IUPAC name of 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene (CID 144518336) is 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene.
What is the SMILES notation for 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene?
The canonical SMILES for 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene is C=C/C(C)=C/C.C=NC/C(=N\CC)C(F)(F)F.
What is the InChIKey of 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene?
The InChIKey is CWANQBBLASHJRS-ULCSBCSESA-N. The full InChI is InChI=1S/C6H9F3N2.C6H10/c1-3-11-5(4-10-2)6(7,8)9;1-4-6(3)5-2/h2-4H2,1H3;4-5H,1H2,2-3H3/b11-5+;6-5+.
What are the key properties of 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene?
2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene has a molecular weight of 248.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene is sourced from PubChem (CID 144518336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).