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

C16H14ClF3N4 — CID 45270905

IUPAC(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride
SMILESCl.N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H13F3N4.ClH/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20;/h1-3,5-6,9,13H,4,7,20H2;1H/t9-,13+;/m1./s1
InChIKeyTZWXUQQRGYTXLS-XVUIFDSFSA-N
MW354.76 g/mol
LogP2.94
Rot. Bonds1

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

(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride (PubChem CID 45270905) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride.

Molecular Properties

Compound Name(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride
PubChem CID45270905
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride
SMILESCl.N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H13F3N4.ClH/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20;/h1-3,5-6,9,13H,4,7,20H2;1H/t9-,13+;/m1./s1
InChIKeyTZWXUQQRGYTXLS-XVUIFDSFSA-N
XLogP2.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride?
The IUPAC name of (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride (CID 45270905) is (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride.
What is the SMILES notation for (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride?
The canonical SMILES for (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride is Cl.N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride?
The InChIKey is TZWXUQQRGYTXLS-XVUIFDSFSA-N. The full InChI is InChI=1S/C16H13F3N4.ClH/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20;/h1-3,5-6,9,13H,4,7,20H2;1H/t9-,13+;/m1./s1.
What are the key properties of (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride?
(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride has a molecular weight of 354.76 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;hydrochloride is sourced from PubChem (CID 45270905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).