2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C21H13ClF3N3O2 — CID 20779873

IUPAC2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)nc3cccc1c32
InChIInChI=1S/C21H13ClF3N3O2/c22-14-5-4-11(21(23,24)25)10-13(14)16-6-7-17(30-16)19-27-15-3-1-2-12-18(15)28(19)9-8-26-20(12)29/h1-7,10H,8-9H2,(H,26,29)
InChIKeyHYFQODDGLCXCKO-UHFFFAOYSA-N
MW431.80 g/mol
LogP5.38
Rot. Bonds2

About 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779873) has the molecular formula C21H13ClF3N3O2 and a molecular weight of 431.80 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779873
Molecular FormulaC21H13ClF3N3O2
Molecular Weight431.80 g/mol
Exact Mass431.06
IUPAC Name2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)nc3cccc1c32
InChIInChI=1S/C21H13ClF3N3O2/c22-14-5-4-11(21(23,24)25)10-13(14)16-6-7-17(30-16)19-27-15-3-1-2-12-18(15)28(19)9-8-26-20(12)29/h1-7,10H,8-9H2,(H,26,29)
InChIKeyHYFQODDGLCXCKO-UHFFFAOYSA-N
XLogP5.38
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779873) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)nc3cccc1c32.
What is the InChIKey of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is HYFQODDGLCXCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O2/c22-14-5-4-11(21(23,24)25)10-13(14)16-6-7-17(30-16)19-27-15-3-1-2-12-18(15)28(19)9-8-26-20(12)29/h1-7,10H,8-9H2,(H,26,29).
What are the key properties of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 431.80 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20779873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).