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

C18H19F3N6 — CID 174085169

IUPAC6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CC(N)CC2
InChIInChI=1S/C18H19F3N6/c19-18(20,21)17(26)12(7-23)16-10-5-8(24)1-2-9(10)15-11(6-22)13(25)3-4-14(15)27-16/h3-4,6-8,22-23H,1-2,5,24-26H2/b17-12?,22-6+,23-7+
InChIKeyMNCSWVGKEMFCST-HOIZJYMYSA-N
MW376.39 g/mol
LogP2.51
Rot. Bonds3

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

6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine (PubChem CID 174085169) has the molecular formula C18H19F3N6 and a molecular weight of 376.39 g/mol. Its IUPAC name is 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine.

Molecular Properties

Compound Name6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine
PubChem CID174085169
Molecular FormulaC18H19F3N6
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CC(N)CC2
InChIInChI=1S/C18H19F3N6/c19-18(20,21)17(26)12(7-23)16-10-5-8(24)1-2-9(10)15-11(6-22)13(25)3-4-14(15)27-16/h3-4,6-8,22-23H,1-2,5,24-26H2/b17-12?,22-6+,23-7+
InChIKeyMNCSWVGKEMFCST-HOIZJYMYSA-N
XLogP2.51
TPSA138.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.51
H-Bond Donors ≤ 55
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 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine?
The IUPAC name of 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine (CID 174085169) is 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine.
What is the SMILES notation for 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine?
The canonical SMILES for 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine is [H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc(N)c(/C=N/[H])c2c2c1CC(N)CC2.
What is the InChIKey of 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine?
The InChIKey is MNCSWVGKEMFCST-HOIZJYMYSA-N. The full InChI is InChI=1S/C18H19F3N6/c19-18(20,21)17(26)12(7-23)16-10-5-8(24)1-2-9(10)15-11(6-22)13(25)3-4-14(15)27-16/h3-4,6-8,22-23H,1-2,5,24-26H2/b17-12?,22-6+,23-7+.
What are the key properties of 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine?
6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine has a molecular weight of 376.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine is sourced from PubChem (CID 174085169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).