(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile

C16H17F3N2 — CID 144502043

IUPAC(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C(=C/C)C(=C)/N=C(C)/C(=C\C)C(F)(F)F
InChIInChI=1S/C16H17F3N2/c1-6-13(10-20)9-14(7-2)11(4)21-12(5)15(8-3)16(17,18)19/h6-9H,1,4H2,2-3,5H3/b13-9+,14-7+,15-8+,21-12+
InChIKeyBNIBBALMQQSZQI-USVPVYNHSA-N
MW294.32 g/mol
LogP5.05
Rot. Bonds5

About (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile

(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile (PubChem CID 144502043) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile
PubChem CID144502043
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C(=C/C)C(=C)/N=C(C)/C(=C\C)C(F)(F)F
InChIInChI=1S/C16H17F3N2/c1-6-13(10-20)9-14(7-2)11(4)21-12(5)15(8-3)16(17,18)19/h6-9H,1,4H2,2-3,5H3/b13-9+,14-7+,15-8+,21-12+
InChIKeyBNIBBALMQQSZQI-USVPVYNHSA-N
XLogP5.05
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.32
LogP ≤ 55.05
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3E,5E)-7,7,7-trifluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]pent-3-en-2-imine
CID 139518460
(E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-5,5,5-trifluoro-4-methylpent-3-en-2-imine
CID 142147282
(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile
CID 168972567
(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
CID 168972736
(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile
CID 123221201
(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
CID 126661668
(5Z,6E)-2,3-bis(ethenyl)-5-ethylidene-6-prop-2-enylidenepyridine-4-carbonitrile;ethane
CID 141804126
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile;propane
CID 142562020
2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile
CID 156818587
(Z)-2-[[(Z,3E,4E)-3,4-di(ethylidene)oct-5-en-2-ylidene]amino]but-2-enenitrile
CID 164139520
(2E)-2-[(Z)-(5,6-dimethyl-2-methylidene-3-pyridinylidene)methyl]-4-methylpenta-2,4-dienenitrile
CID 164967406
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile
CID 142562021

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile (CID 144502043) is (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile is C=C/C(C#N)=C\C(=C/C)C(=C)/N=C(C)/C(=C\C)C(F)(F)F.
What is the InChIKey of (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile?
The InChIKey is BNIBBALMQQSZQI-USVPVYNHSA-N. The full InChI is InChI=1S/C16H17F3N2/c1-6-13(10-20)9-14(7-2)11(4)21-12(5)15(8-3)16(17,18)19/h6-9H,1,4H2,2-3,5H3/b13-9+,14-7+,15-8+,21-12+.
What are the key properties of (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile?
(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile has a molecular weight of 294.32 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile is sourced from PubChem (CID 144502043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).