3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine

C15H17F2N3 — CID 138718348

IUPAC3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine
SMILESC=C(C#CC1=C(C)C=C(N)NC1)/C(F)=C\C=C(\N)CF
InChIInChI=1S/C15H17F2N3/c1-10(14(17)6-5-13(18)8-16)3-4-12-9-20-15(19)7-11(12)2/h5-7,20H,1,8-9,18-19H2,2H3/b13-5+,14-6+
InChIKeyWVMSMMZJJZVONE-ACFHMISVSA-N
MW277.32 g/mol
LogP1.93
Rot. Bonds3

About 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine

3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine (PubChem CID 138718348) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine.

Molecular Properties

Compound Name3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine
PubChem CID138718348
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine
SMILESC=C(C#CC1=C(C)C=C(N)NC1)/C(F)=C\C=C(\N)CF
InChIInChI=1S/C15H17F2N3/c1-10(14(17)6-5-13(18)8-16)3-4-12-9-20-15(19)7-11(12)2/h5-7,20H,1,8-9,18-19H2,2H3/b13-5+,14-6+
InChIKeyWVMSMMZJJZVONE-ACFHMISVSA-N
XLogP1.93
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine?
The IUPAC name of 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine (CID 138718348) is 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine.
What is the SMILES notation for 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine?
The canonical SMILES for 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine is C=C(C#CC1=C(C)C=C(N)NC1)/C(F)=C\C=C(\N)CF.
What is the InChIKey of 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine?
The InChIKey is WVMSMMZJJZVONE-ACFHMISVSA-N. The full InChI is InChI=1S/C15H17F2N3/c1-10(14(17)6-5-13(18)8-16)3-4-12-9-20-15(19)7-11(12)2/h5-7,20H,1,8-9,18-19H2,2H3/b13-5+,14-6+.
What are the key properties of 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine?
3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine has a molecular weight of 277.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E)-7-amino-4,8-difluoro-3-methylideneocta-4,6-dien-1-ynyl]-4-methyl-1,2-dihydropyridin-6-amine is sourced from PubChem (CID 138718348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).