ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine

C12H20F3N — CID 178040445

IUPACethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine
SMILESCC.CC/C=C/C=N/C(=C(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3N.C2H6/c1-4-5-6-7-14-9(8(2)3)10(11,12)13;1-2/h5-7H,4H2,1-3H3;1-2H3/b6-5+,14-7+;
InChIKeyGLRHKMWYMNXUIK-OFSAHUISSA-N
MW235.29 g/mol
LogP4.91
Rot. Bonds3

About ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine

ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine (PubChem CID 178040445) has the molecular formula C12H20F3N and a molecular weight of 235.29 g/mol. Its IUPAC name is ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine.

Molecular Properties

Compound Nameethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine
PubChem CID178040445
Molecular FormulaC12H20F3N
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC Nameethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine
SMILESCC.CC/C=C/C=N/C(=C(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3N.C2H6/c1-4-5-6-7-14-9(8(2)3)10(11,12)13;1-2/h5-7H,4H2,1-3H3;1-2H3/b6-5+,14-7+;
InChIKeyGLRHKMWYMNXUIK-OFSAHUISSA-N
XLogP4.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
CID 89210806
(2Z,3Z)-2-(1-fluoroethylidene)-3-(3-fluoropropylidene)pyridine
CID 89255552
N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
CID 90705158
N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]butan-1-imine
CID 117825711
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
(Z)-5-methyl-N-(1,1,1-trifluoro-2-methylpent-2-en-3-yl)hex-3-en-2-imine
CID 123203347
(E)-3-methyl-N-(3,3,3-trifluoropropyl)pent-2-en-1-imine
CID 123586957
3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine
CID 123620995
N-pent-2-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 123975815
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
CID 129171334

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine?
The IUPAC name of ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine (CID 178040445) is ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine.
What is the SMILES notation for ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine?
The canonical SMILES for ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine is CC.CC/C=C/C=N/C(=C(C)C)C(F)(F)F.
What is the InChIKey of ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine?
The InChIKey is GLRHKMWYMNXUIK-OFSAHUISSA-N. The full InChI is InChI=1S/C10H14F3N.C2H6/c1-4-5-6-7-14-9(8(2)3)10(11,12)13;1-2/h5-7H,4H2,1-3H3;1-2H3/b6-5+,14-7+;.
What are the key properties of ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine?
ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine has a molecular weight of 235.29 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine is sourced from PubChem (CID 178040445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).