2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine

C11H11F2N — CID 164591709

IUPAC2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
SMILESC=C/C=C(/F)C(=C)C1=CN=C(F)CC1
InChIInChI=1S/C11H11F2N/c1-3-4-10(12)8(2)9-5-6-11(13)14-7-9/h3-4,7H,1-2,5-6H2/b10-4+
InChIKeyKOTCSADOCPJIER-ONNFQVAWSA-N
MW195.21 g/mol
LogP3.63
Rot. Bonds3

About 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine

2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine (PubChem CID 164591709) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
PubChem CID164591709
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
SMILESC=C/C=C(/F)C(=C)C1=CN=C(F)CC1
InChIInChI=1S/C11H11F2N/c1-3-4-10(12)8(2)9-5-6-11(13)14-7-9/h3-4,7H,1-2,5-6H2/b10-4+
InChIKeyKOTCSADOCPJIER-ONNFQVAWSA-N
XLogP3.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
The IUPAC name of 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine (CID 164591709) is 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine.
What is the SMILES notation for 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
The canonical SMILES for 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine is C=C/C=C(/F)C(=C)C1=CN=C(F)CC1.
What is the InChIKey of 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
The InChIKey is KOTCSADOCPJIER-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H11F2N/c1-3-4-10(12)8(2)9-5-6-11(13)14-7-9/h3-4,7H,1-2,5-6H2/b10-4+.
What are the key properties of 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine has a molecular weight of 195.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine is sourced from PubChem (CID 164591709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).