5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine

C20H23F3N6 — CID 174116549

IUPAC5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CN(C(C)C)CC2
InChIInChI=1S/C20H23F3N6/c1-10(2)29-6-5-11-14(9-29)18(13(8-25)19(27)20(21,22)23)28-16-4-3-15(26)12(7-24)17(11)16/h3-4,7-8,10,24-25H,5-6,9,26-27H2,1-2H3/b19-13?,24-7+,25-8+
InChIKeyRVCGSXXJRLWGDP-DQRIEZNISA-N
MW404.44 g/mol
LogP3.46
Rot. Bonds4

About 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine

5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine (PubChem CID 174116549) has the molecular formula C20H23F3N6 and a molecular weight of 404.44 g/mol. Its IUPAC name is 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine.

Molecular Properties

Compound Name5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine
PubChem CID174116549
Molecular FormulaC20H23F3N6
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CN(C(C)C)CC2
InChIInChI=1S/C20H23F3N6/c1-10(2)29-6-5-11-14(9-29)18(13(8-25)19(27)20(21,22)23)28-16-4-3-15(26)12(7-24)17(11)16/h3-4,7-8,10,24-25H,5-6,9,26-27H2,1-2H3/b19-13?,24-7+,25-8+
InChIKeyRVCGSXXJRLWGDP-DQRIEZNISA-N
XLogP3.46
TPSA115.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine?
The IUPAC name of 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine (CID 174116549) is 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine.
What is the SMILES notation for 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine?
The canonical SMILES for 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine is [H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CN(C(C)C)CC2.
What is the InChIKey of 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine?
The InChIKey is RVCGSXXJRLWGDP-DQRIEZNISA-N. The full InChI is InChI=1S/C20H23F3N6/c1-10(2)29-6-5-11-14(9-29)18(13(8-25)19(27)20(21,22)23)28-16-4-3-15(26)12(7-24)17(11)16/h3-4,7-8,10,24-25H,5-6,9,26-27H2,1-2H3/b19-13?,24-7+,25-8+.
What are the key properties of 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine?
5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine has a molecular weight of 404.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine is sourced from PubChem (CID 174116549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).