3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine

C15H20F2N4 — CID 138718899

IUPAC3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine
SMILESC/C=C\C(F)=C(C=CC1=CC(CN)=C(N)NC1)/C(F)=C/N
InChIInChI=1S/C15H20F2N4/c1-2-3-13(16)12(14(17)8-19)5-4-10-6-11(7-18)15(20)21-9-10/h2-6,8,21H,7,9,18-20H2,1H3/b3-2-,5-4?,13-12+,14-8-
InChIKeyROGZWIZDHRPYLT-WVDILGCMSA-N
MW294.35 g/mol
LogP1.77
Rot. Bonds5

About 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine

3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine (PubChem CID 138718899) has the molecular formula C15H20F2N4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine.

Molecular Properties

Compound Name3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine
PubChem CID138718899
Molecular FormulaC15H20F2N4
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine
SMILESC/C=C\C(F)=C(C=CC1=CC(CN)=C(N)NC1)/C(F)=C/N
InChIInChI=1S/C15H20F2N4/c1-2-3-13(16)12(14(17)8-19)5-4-10-6-11(7-18)15(20)21-9-10/h2-6,8,21H,7,9,18-20H2,1H3/b3-2-,5-4?,13-12+,14-8-
InChIKeyROGZWIZDHRPYLT-WVDILGCMSA-N
XLogP1.77
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine?
The IUPAC name of 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine (CID 138718899) is 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine.
What is the SMILES notation for 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine?
The canonical SMILES for 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine is C/C=C\C(F)=C(C=CC1=CC(CN)=C(N)NC1)/C(F)=C/N.
What is the InChIKey of 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine?
The InChIKey is ROGZWIZDHRPYLT-WVDILGCMSA-N. The full InChI is InChI=1S/C15H20F2N4/c1-2-3-13(16)12(14(17)8-19)5-4-10-6-11(7-18)15(20)21-9-10/h2-6,8,21H,7,9,18-20H2,1H3/b3-2-,5-4?,13-12+,14-8-.
What are the key properties of 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine?
3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine has a molecular weight of 294.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-3-[(Z)-2-amino-1-fluoroethenyl]-4-fluorohepta-1,3,5-trienyl]-5-(aminomethyl)-1,2-dihydropyridin-6-amine is sourced from PubChem (CID 138718899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).