(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile

C11H15FN2 — CID 168972414

IUPAC(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile
SMILESC=C(C#N)/C(F)=C(C)\N=C(/C)CCC
InChIInChI=1S/C11H15FN2/c1-5-6-9(3)14-10(4)11(12)8(2)7-13/h2,5-6H2,1,3-4H3/b11-10+,14-9+
InChIKeyXIKNFQWEHBOIOH-HBKHFXGISA-N
MW194.25 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile

(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile (PubChem CID 168972414) has the molecular formula C11H15FN2 and a molecular weight of 194.25 g/mol. Its IUPAC name is (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile.

Molecular Properties

Compound Name(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile
PubChem CID168972414
Molecular FormulaC11H15FN2
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile
SMILESC=C(C#N)/C(F)=C(C)\N=C(/C)CCC
InChIInChI=1S/C11H15FN2/c1-5-6-9(3)14-10(4)11(12)8(2)7-13/h2,5-6H2,1,3-4H3/b11-10+,14-9+
InChIKeyXIKNFQWEHBOIOH-HBKHFXGISA-N
XLogP3.53
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 53.53
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

(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile
CID 168972567
2-(2,6-dimethyl-3H-pyridin-4-ylidene)propanedinitrile
CID 91110057
(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile
CID 168972677

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile?
The IUPAC name of (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile (CID 168972414) is (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile.
What is the SMILES notation for (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile?
The canonical SMILES for (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile is C=C(C#N)/C(F)=C(C)\N=C(/C)CCC.
What is the InChIKey of (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile?
The InChIKey is XIKNFQWEHBOIOH-HBKHFXGISA-N. The full InChI is InChI=1S/C11H15FN2/c1-5-6-9(3)14-10(4)11(12)8(2)7-13/h2,5-6H2,1,3-4H3/b11-10+,14-9+.
What are the key properties of (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile?
(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile has a molecular weight of 194.25 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile is sourced from PubChem (CID 168972414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).