2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile

C19H17F3N6 — CID 174085188

IUPAC2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CC(C#N)CC2
InChIInChI=1S/C19H17F3N6/c20-19(21,22)18(27)13(8-25)17-11-5-9(6-23)1-2-10(11)16-12(7-24)14(26)3-4-15(16)28-17/h3-4,7-9,24-25H,1-2,5,26-27H2/b18-13?,24-7+,25-8+
InChIKeyMSOIPWJXYRUCKU-ULAXNNLCSA-N
MW386.38 g/mol
LogP3.32
Rot. Bonds3

About 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile

2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile (PubChem CID 174085188) has the molecular formula C19H17F3N6 and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile
PubChem CID174085188
Molecular FormulaC19H17F3N6
Molecular Weight386.38 g/mol
Exact Mass386.15
IUPAC Name2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CC(C#N)CC2
InChIInChI=1S/C19H17F3N6/c20-19(21,22)18(27)13(8-25)17-11-5-9(6-23)1-2-10(11)16-12(7-24)14(26)3-4-15(16)28-17/h3-4,7-9,24-25H,1-2,5,26-27H2/b18-13?,24-7+,25-8+
InChIKeyMSOIPWJXYRUCKU-ULAXNNLCSA-N
XLogP3.32
TPSA136.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.32
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 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile?
The IUPAC name of 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile (CID 174085188) is 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile.
What is the SMILES notation for 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile?
The canonical SMILES for 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile is [H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CC(C#N)CC2.
What is the InChIKey of 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile?
The InChIKey is MSOIPWJXYRUCKU-ULAXNNLCSA-N. The full InChI is InChI=1S/C19H17F3N6/c20-19(21,22)18(27)13(8-25)17-11-5-9(6-23)1-2-10(11)16-12(7-24)14(26)3-4-15(16)28-17/h3-4,7-9,24-25H,1-2,5,26-27H2/b18-13?,24-7+,25-8+.
What are the key properties of 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile?
2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile has a molecular weight of 386.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile is sourced from PubChem (CID 174085188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).