(E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile

C13H20FN3 — CID 163385829

IUPAC(E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile
SMILESCC/C(C#N)=C\C(CC1(F)CCNCC1)=N/C
InChIInChI=1S/C13H20FN3/c1-3-11(10-15)8-12(16-2)9-13(14)4-6-17-7-5-13/h8,17H,3-7,9H2,1-2H3/b11-8+,16-12+
InChIKeyYBLVWCCKSIERPC-USFYMYEYSA-N
MW237.32 g/mol
LogP2.40
Rot. Bonds4

About (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile

(E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile (PubChem CID 163385829) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile
PubChem CID163385829
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name(E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile
SMILESCC/C(C#N)=C\C(CC1(F)CCNCC1)=N/C
InChIInChI=1S/C13H20FN3/c1-3-11(10-15)8-12(16-2)9-13(14)4-6-17-7-5-13/h8,17H,3-7,9H2,1-2H3/b11-8+,16-12+
InChIKeyYBLVWCCKSIERPC-USFYMYEYSA-N
XLogP2.40
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4Z)-4-(2-fluorobutylidene)-N-methylpiperidin-3-imine
CID 123919585
6-(4-Fluoropiperidin-4-yl)-2,3-dihydropyridine-3-carbonitrile
CID 147805246
2-(3-Fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile
CID 166108395

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile?
The IUPAC name of (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile (CID 163385829) is (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile.
What is the SMILES notation for (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile?
The canonical SMILES for (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile is CC/C(C#N)=C\C(CC1(F)CCNCC1)=N/C.
What is the InChIKey of (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile?
The InChIKey is YBLVWCCKSIERPC-USFYMYEYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-3-11(10-15)8-12(16-2)9-13(14)4-6-17-7-5-13/h8,17H,3-7,9H2,1-2H3/b11-8+,16-12+.
What are the key properties of (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile?
(E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile has a molecular weight of 237.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile is sourced from PubChem (CID 163385829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).