10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene

C12H14F3N3O — CID 167173880

IUPAC10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene
SMILESCC(C)N1CCn2c(nc3c(C(F)(F)F)coc32)C1
InChIInChI=1S/C12H14F3N3O/c1-7(2)17-3-4-18-9(5-17)16-10-8(12(13,14)15)6-19-11(10)18/h6-7H,3-5H2,1-2H3
InChIKeyWMSXHQKNBRWIAH-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.87
Rot. Bonds1

About 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene

10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene (PubChem CID 167173880) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene.

Molecular Properties

Compound Name10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene
PubChem CID167173880
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene
SMILESCC(C)N1CCn2c(nc3c(C(F)(F)F)coc32)C1
InChIInChI=1S/C12H14F3N3O/c1-7(2)17-3-4-18-9(5-17)16-10-8(12(13,14)15)6-19-11(10)18/h6-7H,3-5H2,1-2H3
InChIKeyWMSXHQKNBRWIAH-UHFFFAOYSA-N
XLogP2.87
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
The IUPAC name of 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene (CID 167173880) is 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene.
What is the SMILES notation for 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
The canonical SMILES for 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene is CC(C)N1CCn2c(nc3c(C(F)(F)F)coc32)C1.
What is the InChIKey of 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
The InChIKey is WMSXHQKNBRWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-7(2)17-3-4-18-9(5-17)16-10-8(12(13,14)15)6-19-11(10)18/h6-7H,3-5H2,1-2H3.
What are the key properties of 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene has a molecular weight of 273.26 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene is sourced from PubChem (CID 167173880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).