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

C17H14F6N4 — CID 143417363

IUPAC1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
SMILESFc1ccc(F)c(F)c1.N[C@@H]1CCc2nc3cnc(C(F)(F)F)cc3n2C1
InChIInChI=1S/C11H11F3N4.C6H3F3/c12-11(13,14)9-3-8-7(4-16-9)17-10-2-1-6(15)5-18(8)10;7-4-1-2-5(8)6(9)3-4/h3-4,6H,1-2,5,15H2;1-3H/t6-;/m1./s1
InChIKeyYHZJKXFIJRVNAX-FYZOBXCZSA-N
MW388.32 g/mol
LogP3.83
Rot. Bonds

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

1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine (PubChem CID 143417363) has the molecular formula C17H14F6N4 and a molecular weight of 388.32 g/mol. Its IUPAC name is 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine.

Molecular Properties

Compound Name1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
PubChem CID143417363
Molecular FormulaC17H14F6N4
Molecular Weight388.32 g/mol
Exact Mass388.11
IUPAC Name1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
SMILESFc1ccc(F)c(F)c1.N[C@@H]1CCc2nc3cnc(C(F)(F)F)cc3n2C1
InChIInChI=1S/C11H11F3N4.C6H3F3/c12-11(13,14)9-3-8-7(4-16-9)17-10-2-1-6(15)5-18(8)10;7-4-1-2-5(8)6(9)3-4/h3-4,6H,1-2,5,15H2;1-3H/t6-;/m1./s1
InChIKeyYHZJKXFIJRVNAX-FYZOBXCZSA-N
XLogP3.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-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)-4-fluoro-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
CID 143417376
(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
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
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
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
N-(4-chlorophenyl)sulfanyl-1-[1-ethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]methanamine
CID 143667934
(6S)-3-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 124510269
(7R)-7-(2,5-difluorophenyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-8-amine
CID 70316853
(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-amine
CID 125439521

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
The IUPAC name of 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) is 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine.
What is the SMILES notation for 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
The canonical SMILES for 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine is Fc1ccc(F)c(F)c1.N[C@@H]1CCc2nc3cnc(C(F)(F)F)cc3n2C1.
What is the InChIKey of 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
The InChIKey is YHZJKXFIJRVNAX-FYZOBXCZSA-N. The full InChI is InChI=1S/C11H11F3N4.C6H3F3/c12-11(13,14)9-3-8-7(4-16-9)17-10-2-1-6(15)5-18(8)10;7-4-1-2-5(8)6(9)3-4/h3-4,6H,1-2,5,15H2;1-3H/t6-;/m1./s1.
What are the key properties of 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine?
1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine has a molecular weight of 388.32 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluorobenzene;(12R)-4-(trifluoromethyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine is sourced from PubChem (CID 143417363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).