methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine

C18H19F3N4 — CID 158442438

IUPACmethane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
SMILESC.Cc1cc2c(cn1)nc1n2C[C@H](N)C(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H15F3N4.CH4/c1-8-2-16-15(6-22-8)23-17-4-10(14(21)7-24(16)17)9-3-12(19)13(20)5-11(9)18;/h2-3,5-6,10,14H,4,7,21H2,1H3;1H4/t10?,14-;/m0./s1
InChIKeyHCZFNSVNGIZZPB-LSWXMUKNSA-N
MW348.37 g/mol
LogP3.46
Rot. Bonds1

About methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine

methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine (PubChem CID 158442438) has the molecular formula C18H19F3N4 and a molecular weight of 348.37 g/mol. Its IUPAC name is methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine.

Molecular Properties

Compound Namemethane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
PubChem CID158442438
Molecular FormulaC18H19F3N4
Molecular Weight348.37 g/mol
Exact Mass348.16
IUPAC Namemethane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
SMILESC.Cc1cc2c(cn1)nc1n2C[C@H](N)C(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H15F3N4.CH4/c1-8-2-16-15(6-22-8)23-17-4-10(14(21)7-24(16)17)9-3-12(19)13(20)5-11(9)18;/h2-3,5-6,10,14H,4,7,21H2,1H3;1H4/t10?,14-;/m0./s1
InChIKeyHCZFNSVNGIZZPB-LSWXMUKNSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
The IUPAC name of methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine (CID 158442438) is methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine.
What is the SMILES notation for methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
The canonical SMILES for methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine is C.Cc1cc2c(cn1)nc1n2C[C@H](N)C(c2cc(F)c(F)cc2F)C1.
What is the InChIKey of methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
The InChIKey is HCZFNSVNGIZZPB-LSWXMUKNSA-N. The full InChI is InChI=1S/C17H15F3N4.CH4/c1-8-2-16-15(6-22-8)23-17-4-10(14(21)7-24(16)17)9-3-12(19)13(20)5-11(9)18;/h2-3,5-6,10,14H,4,7,21H2,1H3;1H4/t10?,14-;/m0./s1.
What are the key properties of methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine has a molecular weight of 348.37 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine is sourced from PubChem (CID 158442438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).