(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne

C17H12F3N3 — CID 148829440

IUPAC(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)N[C@@H]2C#CN3CC2)c1
InChIInChI=1S/C17H12F3N3/c18-17(19,20)12-3-1-2-11(10-12)14-4-5-15-16(22-14)21-13-6-8-23(15)9-7-13/h1-5,10,13H,6,8H2,(H,21,22)/t13-/m0/s1
InChIKeyOTJOGZUZARXHHQ-ZDUSSCGKSA-N
MW315.30 g/mol
LogP3.73
Rot. Bonds1

About (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne

(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne (PubChem CID 148829440) has the molecular formula C17H12F3N3 and a molecular weight of 315.30 g/mol. Its IUPAC name is (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne.

Molecular Properties

Compound Name(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne
PubChem CID148829440
Molecular FormulaC17H12F3N3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)N[C@@H]2C#CN3CC2)c1
InChIInChI=1S/C17H12F3N3/c18-17(19,20)12-3-1-2-11(10-12)14-4-5-15-16(22-14)21-13-6-8-23(15)9-7-13/h1-5,10,13H,6,8H2,(H,21,22)/t13-/m0/s1
InChIKeyOTJOGZUZARXHHQ-ZDUSSCGKSA-N
XLogP3.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 159425606
CID 159425606
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67173582
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ol
CID 58484062
ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145084771
(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 163662937
[3-fluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 133089809
imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone
CID 121350557
7-azabicyclo[2.2.1]heptane;3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 67154905
2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 72698972
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid
CID 58484116
(9S)-N-(3-fluoro-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 158190852

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne?
The IUPAC name of (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne (CID 148829440) is (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne.
What is the SMILES notation for (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne?
The canonical SMILES for (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne is FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@@H]2C#CN3CC2)c1.
What is the InChIKey of (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne?
The InChIKey is OTJOGZUZARXHHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H12F3N3/c18-17(19,20)12-3-1-2-11(10-12)14-4-5-15-16(22-14)21-13-6-8-23(15)9-7-13/h1-5,10,13H,6,8H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne?
(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne has a molecular weight of 315.30 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne is sourced from PubChem (CID 148829440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).