(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile

C11H13F3N2 — CID 168972567

IUPAC(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile
SMILESC=C(/C=C(C#N)\N=C(/C)CCC)C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-4-5-9(3)16-10(7-15)6-8(2)11(12,13)14/h6H,2,4-5H2,1,3H3/b10-6-,16-9+
InChIKeyGEQXNZFHZGEDRM-GQAHHDQSSA-N
MW230.23 g/mol
LogP3.77
Rot. Bonds4

About (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile

(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile (PubChem CID 168972567) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile
PubChem CID168972567
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile
SMILESC=C(/C=C(C#N)\N=C(/C)CCC)C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-4-5-9(3)16-10(7-15)6-8(2)11(12,13)14/h6H,2,4-5H2,1,3H3/b10-6-,16-9+
InChIKeyGEQXNZFHZGEDRM-GQAHHDQSSA-N
XLogP3.77
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)hepta-3,5-dien-2-imine
CID 166648532
(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile
CID 144502043
(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile
CID 168972414
N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 168972539
N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 168972577
(E)-5,5,5-trifluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
CID 168972736
7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
CID 172575394
2-(2,6-dimethyl-3H-pyridin-4-ylidene)propanedinitrile
CID 91110057
2-methyl-4-methylidene-3H-pyridine-6-carbonitrile
CID 174266856
(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile
CID 168972677

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile?
The IUPAC name of (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile (CID 168972567) is (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile?
The canonical SMILES for (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile is C=C(/C=C(C#N)\N=C(/C)CCC)C(F)(F)F.
What is the InChIKey of (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile?
The InChIKey is GEQXNZFHZGEDRM-GQAHHDQSSA-N. The full InChI is InChI=1S/C11H13F3N2/c1-4-5-9(3)16-10(7-15)6-8(2)11(12,13)14/h6H,2,4-5H2,1,3H3/b10-6-,16-9+.
What are the key properties of (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile?
(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile has a molecular weight of 230.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile is sourced from PubChem (CID 168972567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).