(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate

C14H19F2NO2 — CID 155245618

IUPAC(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate
SMILESC=C(C)C(F)(F)CCOC(=O)N1C=CC(CC)C=C1
InChIInChI=1S/C14H19F2NO2/c1-4-12-5-8-17(9-6-12)13(18)19-10-7-14(15,16)11(2)3/h5-6,8-9,12H,2,4,7,10H2,1,3H3
InChIKeyJYJDTSVFYRAICI-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.09
Rot. Bonds5

About (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate

(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate (PubChem CID 155245618) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Name(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate
PubChem CID155245618
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate
SMILESC=C(C)C(F)(F)CCOC(=O)N1C=CC(CC)C=C1
InChIInChI=1S/C14H19F2NO2/c1-4-12-5-8-17(9-6-12)13(18)19-10-7-14(15,16)11(2)3/h5-6,8-9,12H,2,4,7,10H2,1,3H3
InChIKeyJYJDTSVFYRAICI-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate?
The IUPAC name of (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate (CID 155245618) is (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate?
The canonical SMILES for (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate is C=C(C)C(F)(F)CCOC(=O)N1C=CC(CC)C=C1.
What is the InChIKey of (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate?
The InChIKey is JYJDTSVFYRAICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-4-12-5-8-17(9-6-12)13(18)19-10-7-14(15,16)11(2)3/h5-6,8-9,12H,2,4,7,10H2,1,3H3.
What are the key properties of (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate?
(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 155245618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).