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

C16H14ClF3N4 — CID 143234886

IUPAC(12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene
SMILESFc1ccc(F)c(F)c1.N[C@@H]1CCc2nc3ccnc(Cl)c3n2C1
InChIInChI=1S/C10H11ClN4.C6H3F3/c11-10-9-7(3-4-13-10)14-8-2-1-6(12)5-15(8)9;7-4-1-2-5(8)6(9)3-4/h3-4,6H,1-2,5,12H2;1-3H/t6-;/m1./s1
InChIKeyGNIGASJMOSZUIH-FYZOBXCZSA-N
MW354.76 g/mol
LogP3.46
Rot. Bonds

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

(12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene (PubChem CID 143234886) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene.

Molecular Properties

Compound Name(12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene
PubChem CID143234886
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name(12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene
SMILESFc1ccc(F)c(F)c1.N[C@@H]1CCc2nc3ccnc(Cl)c3n2C1
InChIInChI=1S/C10H11ClN4.C6H3F3/c11-10-9-7(3-4-13-10)14-8-2-1-6(12)5-15(8)9;7-4-1-2-5(8)6(9)3-4/h3-4,6H,1-2,5,12H2;1-3H/t6-;/m1./s1
InChIKeyGNIGASJMOSZUIH-FYZOBXCZSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
CID 143417363
(12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
CID 59302787
1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
CID 143417376
1,4-difluorobenzene;(12R)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
CID 143417377
2-(4-fluoro-3-methylphenyl)-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 83966229
3-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 116532654
6-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-2-amine
CID 115025604
(3R)-1-(6-fluoroquinolin-4-yl)pyrrolidin-3-amine
CID 66954813
1-chloro-6-fluoro-9-methylpyrido[3,4-b]indole
CID 115040554
(7R)-7-(2,5-difluorophenyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-8-amine
CID 70316853
1-chloro-3-pyridin-4-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-amine
CID 117248853
(6S)-3-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 124510269

Frequently Asked Questions

What is the IUPAC name of (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene?
The IUPAC name of (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene (CID 143234886) is (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene.
What is the SMILES notation for (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene?
The canonical SMILES for (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene is Fc1ccc(F)c(F)c1.N[C@@H]1CCc2nc3ccnc(Cl)c3n2C1.
What is the InChIKey of (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene?
The InChIKey is GNIGASJMOSZUIH-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H11ClN4.C6H3F3/c11-10-9-7(3-4-13-10)14-8-2-1-6(12)5-15(8)9;7-4-1-2-5(8)6(9)3-4/h3-4,6H,1-2,5,12H2;1-3H/t6-;/m1./s1.
What are the key properties of (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene?
(12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene has a molecular weight of 354.76 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-3-chloro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene is sourced from PubChem (CID 143234886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).