bis(2,2,2-trifluoroacetic acid);(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

C20H15F9N4O4 — CID 44555845

IUPACbis(2,2,2-trifluoroacetic acid);(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
SMILESN[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N4.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,5-6,9,13H,4,7,20H2;2*(H,6,7)/t9-,13+;;/m1../s1
InChIKeyOJOTVCSJHUDVKC-OIYPRRECSA-N
MW546.35 g/mol
LogP3.78
Rot. Bonds1

About bis(2,2,2-trifluoroacetic acid);(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

bis(2,2,2-trifluoroacetic acid);(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 (PubChem CID 44555845) has the molecular formula C20H15F9N4O4 and a molecular weight of 546.35 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);(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.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);(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
PubChem CID44555845
Molecular FormulaC20H15F9N4O4
Molecular Weight546.35 g/mol
Exact Mass546.09
IUPAC Namebis(2,2,2-trifluoroacetic acid);(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
SMILESN[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N4.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,5-6,9,13H,4,7,20H2;2*(H,6,7)/t9-,13+;;/m1../s1
InChIKeyOJOTVCSJHUDVKC-OIYPRRECSA-N
XLogP3.78
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.35
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);(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?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);(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 (CID 44555845) is bis(2,2,2-trifluoroacetic acid);(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.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);(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?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);(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 is N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);(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?
The InChIKey is OJOTVCSJHUDVKC-OIYPRRECSA-N. The full InChI is InChI=1S/C16H13F3N4.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,5-6,9,13H,4,7,20H2;2*(H,6,7)/t9-,13+;;/m1../s1.
What are the key properties of bis(2,2,2-trifluoroacetic acid);(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?
bis(2,2,2-trifluoroacetic acid);(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 has a molecular weight of 546.35 g/mol, XLogP of 3.78, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);(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 is sourced from PubChem (CID 44555845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).