13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

C14H19F3N4O — CID 167173293

IUPAC13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)nc3OCCC2C1
InChIInChI=1S/C14H19F3N4O/c1-9(2)20-4-5-21-10(8-20)3-6-22-13-12(21)18-7-11(19-13)14(15,16)17/h7,9-10H,3-6,8H2,1-2H3
InChIKeyRBMCGQNDWWVWFU-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.18
Rot. Bonds1

About 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 167173293) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID167173293
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)nc3OCCC2C1
InChIInChI=1S/C14H19F3N4O/c1-9(2)20-4-5-21-10(8-20)3-6-22-13-12(21)18-7-11(19-13)14(15,16)17/h7,9-10H,3-6,8H2,1-2H3
InChIKeyRBMCGQNDWWVWFU-UHFFFAOYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (CID 167173293) is 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is CC(C)N1CCN2c3ncc(C(F)(F)F)nc3OCCC2C1.
What is the InChIKey of 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is RBMCGQNDWWVWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-9(2)20-4-5-21-10(8-20)3-6-22-13-12(21)18-7-11(19-13)14(15,16)17/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene has a molecular weight of 316.33 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 167173293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).