3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine

C17H28F2N4 — CID 138718913

IUPAC3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine
SMILESCC(F)/C(C=CC1=CC(CN)=C(N)N(C)C1)=C(/F)CCCCN
InChIInChI=1S/C17H28F2N4/c1-12(18)15(16(19)5-3-4-8-20)7-6-13-9-14(10-21)17(22)23(2)11-13/h6-7,9,12H,3-5,8,10-11,20-22H2,1-2H3/b7-6?,16-15+
InChIKeyZSJRQFRZPJISMZ-VELCULGWSA-N
MW326.44 g/mol
LogP2.25
Rot. Bonds8

About 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine

3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine (PubChem CID 138718913) has the molecular formula C17H28F2N4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine.

Molecular Properties

Compound Name3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine
PubChem CID138718913
Molecular FormulaC17H28F2N4
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine
SMILESCC(F)/C(C=CC1=CC(CN)=C(N)N(C)C1)=C(/F)CCCCN
InChIInChI=1S/C17H28F2N4/c1-12(18)15(16(19)5-3-4-8-20)7-6-13-9-14(10-21)17(22)23(2)11-13/h6-7,9,12H,3-5,8,10-11,20-22H2,1-2H3/b7-6?,16-15+
InChIKeyZSJRQFRZPJISMZ-VELCULGWSA-N
XLogP2.25
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-amino-2,7-difluorocyclohepta-1,3-dien-1-yl)ethynyl]-5-ethyl-1-methyl-2H-pyridin-6-amine
CID 138718286
1-N'-[1-[(6Z)-6-[(3Z,4Z)-3-ethylidenehepta-4,6-dienylidene]-4-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl]ethenyl]propane-1,1-diamine
CID 156075533
5-[(Z)-5-[butan-2-yl(propan-2-yl)amino]pent-2-en-3-yl]-3-fluoro-1,2-dihydropyridin-6-amine
CID 167204973
(2Z)-3-ethyl-6-[(2Z)-1-fluorohepta-2,4-dien-2-yl]-1-azacycloocta-2,4,5-trien-2-amine
CID 176540738
3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine
CID 142286213
(6Z,8Z)-6-ethenyl-1-N',1-N'-dimethyl-5-methylidene-7-(trifluoromethyl)deca-2,6,8-triene-1,1-diamine
CID 143910840
5-[(1Z,4E)-4-[2-(methylamino)ethyl]hexa-1,4-dienyl]-1,2,3,4-tetrahydropyridin-6-amine
CID 143997981

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
The IUPAC name of 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine (CID 138718913) is 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine.
What is the SMILES notation for 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
The canonical SMILES for 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine is CC(F)/C(C=CC1=CC(CN)=C(N)N(C)C1)=C(/F)CCCCN.
What is the InChIKey of 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
The InChIKey is ZSJRQFRZPJISMZ-VELCULGWSA-N. The full InChI is InChI=1S/C17H28F2N4/c1-12(18)15(16(19)5-3-4-8-20)7-6-13-9-14(10-21)17(22)23(2)11-13/h6-7,9,12H,3-5,8,10-11,20-22H2,1-2H3/b7-6?,16-15+.
What are the key properties of 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine has a molecular weight of 326.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-8-amino-4-fluoro-3-(1-fluoroethyl)octa-1,3-dienyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine is sourced from PubChem (CID 138718913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).