N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

C11H5F3N8O — CID 4673250

IUPACN-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3n3nnnc23)c1
InChIInChI=1S/C11H5F3N8O/c12-11(13,14)5-2-1-3-6(4-5)15-7-9-17-20-21-22(9)10-8(16-7)18-23-19-10/h1-4H,(H,15,16,18)
InChIKeyMXRJMUHHGCUOFN-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.82
Rot. Bonds2

About N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (PubChem CID 4673250) has the molecular formula C11H5F3N8O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
PubChem CID4673250
Molecular FormulaC11H5F3N8O
Molecular Weight322.21 g/mol
Exact Mass322.05
IUPAC NameN-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3n3nnnc23)c1
InChIInChI=1S/C11H5F3N8O/c12-11(13,14)5-2-1-3-6(4-5)15-7-9-17-20-21-22(9)10-8(16-7)18-23-19-10/h1-4H,(H,15,16,18)
InChIKeyMXRJMUHHGCUOFN-UHFFFAOYSA-N
XLogP1.82
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (CID 4673250) is N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is FC(F)(F)c1cccc(Nc2nc3nonc3n3nnnc23)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The InChIKey is MXRJMUHHGCUOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N8O/c12-11(13,14)5-2-1-3-6(4-5)15-7-9-17-20-21-22(9)10-8(16-7)18-23-19-10/h1-4H,(H,15,16,18).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine has a molecular weight of 322.21 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is sourced from PubChem (CID 4673250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).