3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine

C14H17F2N — CID 167018857

IUPAC3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine
SMILESC=C1C(C)=CN(CC)C(C)=C1/C=C(F)\C=C\F
InChIInChI=1S/C14H17F2N/c1-5-17-9-10(2)11(3)14(12(17)4)8-13(16)6-7-15/h6-9H,3,5H2,1-2,4H3/b7-6+,13-8+
InChIKeyVJZLLYWDVUUFCP-GTTXMNNRSA-N
MW237.29 g/mol
LogP4.39
Rot. Bonds3

About 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine

3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine (PubChem CID 167018857) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine.

Molecular Properties

Compound Name3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine
PubChem CID167018857
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC Name3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine
SMILESC=C1C(C)=CN(CC)C(C)=C1/C=C(F)\C=C\F
InChIInChI=1S/C14H17F2N/c1-5-17-9-10(2)11(3)14(12(17)4)8-13(16)6-7-15/h6-9H,3,5H2,1-2,4H3/b7-6+,13-8+
InChIKeyVJZLLYWDVUUFCP-GTTXMNNRSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-Ethyl-2-methylidene-5-(trifluoromethyl)pyridine
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4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine
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N,N-diethyl-4-fluorocyclohexa-1,5-dien-1-amine
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5-(difluoromethyl)-3-ethenyl-2-methylidene-1-[(E)-3-methylpent-2-en-2-yl]pyridine
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5-Fluoro-1-(3-methylbut-2-en-2-yl)-2-methylidene-3-propylpyridine
CID 129083998
1-(2,2-difluoroethyl)-5-methyl-2H-pyridine
CID 130252923
5-Tert-butyl-1-(1-fluoroethyl)-2-methylidenepyridine
CID 134559782
(2Z,5E,6Z)-3-ethenyl-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-N-ethyl-5-(2-fluoroethylidene)-7-methyl-4-methylidenenona-2,6,8-trien-2-amine
CID 135266313

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine?
The IUPAC name of 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine (CID 167018857) is 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine.
What is the SMILES notation for 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine?
The canonical SMILES for 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine is C=C1C(C)=CN(CC)C(C)=C1/C=C(F)\C=C\F.
What is the InChIKey of 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine?
The InChIKey is VJZLLYWDVUUFCP-GTTXMNNRSA-N. The full InChI is InChI=1S/C14H17F2N/c1-5-17-9-10(2)11(3)14(12(17)4)8-13(16)6-7-15/h6-9H,3,5H2,1-2,4H3/b7-6+,13-8+.
What are the key properties of 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine?
3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine has a molecular weight of 237.29 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-1-ethyl-2,5-dimethyl-4-methylidenepyridine is sourced from PubChem (CID 167018857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).