ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine

C11H21F3N2 — CID 177057510

IUPACethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
SMILESC=C/C(=N\N=C(C)C)C(F)(F)F.CC.CC
InChIInChI=1S/C7H9F3N2.2C2H6/c1-4-6(7(8,9)10)12-11-5(2)3;2*1-2/h4H,1H2,2-3H3;2*1-2H3/b12-6+;;
InChIKeyISMKQVCLPFJOFX-HTFHIHPASA-N
MW238.30 g/mol
LogP4.62
Rot. Bonds2

About ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine

ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine (PubChem CID 177057510) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine.

Molecular Properties

Compound Nameethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
PubChem CID177057510
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Nameethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
SMILESC=C/C(=N\N=C(C)C)C(F)(F)F.CC.CC
InChIInChI=1S/C7H9F3N2.2C2H6/c1-4-6(7(8,9)10)12-11-5(2)3;2*1-2/h4H,1H2,2-3H3;2*1-2H3/b12-6+;;
InChIKeyISMKQVCLPFJOFX-HTFHIHPASA-N
XLogP4.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 123258309
(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 177057511
ethane;(Z)-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 145193196
But-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine
CID 159895451

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
The IUPAC name of ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine (CID 177057510) is ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine.
What is the SMILES notation for ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
The canonical SMILES for ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine is C=C/C(=N\N=C(C)C)C(F)(F)F.CC.CC.
What is the InChIKey of ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
The InChIKey is ISMKQVCLPFJOFX-HTFHIHPASA-N. The full InChI is InChI=1S/C7H9F3N2.2C2H6/c1-4-6(7(8,9)10)12-11-5(2)3;2*1-2/h4H,1H2,2-3H3;2*1-2H3/b12-6+;;.
What are the key properties of ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine has a molecular weight of 238.30 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine is sourced from PubChem (CID 177057510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).