(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile

C11H13F3N2 — CID 168972736

IUPAC(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
SMILESCC/C=C(C)/N=C(/C=C(\C)C#N)C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-4-5-9(3)16-10(11(12,13)14)6-8(2)7-15/h5-6H,4H2,1-3H3/b8-6+,9-5+,16-10-
InChIKeyIAUHLSDAHWQSKB-HAMKQYKTSA-N
MW230.23 g/mol
LogP3.77
Rot. Bonds3

About (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile

(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile (PubChem CID 168972736) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile.

Molecular Properties

Compound Name(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
PubChem CID168972736
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
SMILESCC/C=C(C)/N=C(/C=C(\C)C#N)C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-4-5-9(3)16-10(11(12,13)14)6-8(2)7-15/h5-6H,4H2,1-3H3/b8-6+,9-5+,16-10-
InChIKeyIAUHLSDAHWQSKB-HAMKQYKTSA-N
XLogP3.77
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dimethyl-2-trifluoromethyl-4H-azepine
CID 14610094
propane;(E)-1,1,1-trifluoro-4-methyl-N-prop-1-en-2-ylhex-3-en-2-imine
CID 153342667
(E)-6,6,6-trifluoro-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)hex-3-enenitrile
CID 166905225
(E)-1,1,1,5,5,5-hexafluoro-4-methyl-N-[(Z)-1,1,1-trifluoropent-2-en-2-yl]pent-3-en-2-imine
CID 167231762
(E)-1,1,1,5,5,5-hexafluoro-4-methyl-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]pent-3-en-2-imine
CID 170098106
(E)-4,4,4-trifluoro-3-methyl-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]but-2-enimidoyl cyanide
CID 170098114
1,1,1-trifluoro-4-methyl-N-[(E)-pent-2-en-2-yl]pent-3-en-2-imine
CID 172240654
(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile
CID 144502043
(E)-1,1,1-trifluoro-4-methyl-N-prop-1-en-2-ylhex-3-en-2-imine
CID 153342668
(E)-1,1,1,5,5,5-hexafluoro-4-methyl-N-[(E)-pent-2-en-2-yl]pent-3-en-2-imine
CID 168972490
(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile
CID 168972567
(Z)-3-fluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
CID 168972642

Frequently Asked Questions

What is the IUPAC name of (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile?
The IUPAC name of (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile (CID 168972736) is (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile.
What is the SMILES notation for (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile?
The canonical SMILES for (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile is CC/C=C(C)/N=C(/C=C(\C)C#N)C(F)(F)F.
What is the InChIKey of (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile?
The InChIKey is IAUHLSDAHWQSKB-HAMKQYKTSA-N. The full InChI is InChI=1S/C11H13F3N2/c1-4-5-9(3)16-10(11(12,13)14)6-8(2)7-15/h5-6H,4H2,1-3H3/b8-6+,9-5+,16-10-.
What are the key properties of (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile?
(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile has a molecular weight of 230.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile is sourced from PubChem (CID 168972736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).