1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine

C16H15F3N4 — CID 143417376

IUPAC1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
SMILESFc1ccc(F)cc1.N[C@@H]1CCc2nc3cnc(F)cc3n2C1
InChIInChI=1S/C10H11FN4.C6H4F2/c11-9-3-8-7(4-13-9)14-10-2-1-6(12)5-15(8)10;7-5-1-2-6(8)4-3-5/h3-4,6H,1-2,5,12H2;1-4H/t6-;/m1./s1
InChIKeyLNKCLBINJADLJF-FYZOBXCZSA-N
MW320.32 g/mol
LogP2.81
Rot. Bonds

About 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine

1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine (PubChem CID 143417376) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine.

Molecular Properties

Compound Name1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
PubChem CID143417376
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
SMILESFc1ccc(F)cc1.N[C@@H]1CCc2nc3cnc(F)cc3n2C1
InChIInChI=1S/C10H11FN4.C6H4F2/c11-9-3-8-7(4-13-9)14-10-2-1-6(12)5-15(8)10;7-5-1-2-6(8)4-3-5/h3-4,6H,1-2,5,12H2;1-4H/t6-;/m1./s1
InChIKeyLNKCLBINJADLJF-FYZOBXCZSA-N
XLogP2.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine with MolForge

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Related Compounds

1,4-difluorobenzene;(12R)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
CID 143417377
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-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;1,2,4-trifluorobenzene
CID 143234886
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
(6S)-3-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 124510269
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149
1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
CID 66854552
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
(6S)-2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 124857280
6-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-2-amine
CID 115025604
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120837476

Frequently Asked Questions

What is the IUPAC name of 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
The IUPAC name of 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) is 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine.
What is the SMILES notation for 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
The canonical SMILES for 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine is Fc1ccc(F)cc1.N[C@@H]1CCc2nc3cnc(F)cc3n2C1.
What is the InChIKey of 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
The InChIKey is LNKCLBINJADLJF-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H11FN4.C6H4F2/c11-9-3-8-7(4-13-9)14-10-2-1-6(12)5-15(8)10;7-5-1-2-6(8)4-3-5/h3-4,6H,1-2,5,12H2;1-4H/t6-;/m1./s1.
What are the key properties of 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine has a molecular weight of 320.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorobenzene;(12R)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine is sourced from PubChem (CID 143417376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).