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

C11H14F3N5 — CID 167173274

IUPAC10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESCC(C)N1CCn2c(nc3c(C(F)(F)F)[nH]nc32)C1
InChIInChI=1S/C11H14F3N5/c1-6(2)18-3-4-19-7(5-18)15-8-9(11(12,13)14)16-17-10(8)19/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyORMMSHKBPICRJB-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.00
Rot. Bonds1

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

10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (PubChem CID 167173274) has the molecular formula C11H14F3N5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.

Molecular Properties

Compound Name10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
PubChem CID167173274
Molecular FormulaC11H14F3N5
Molecular Weight273.26 g/mol
Exact Mass273.12
IUPAC Name10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESCC(C)N1CCn2c(nc3c(C(F)(F)F)[nH]nc32)C1
InChIInChI=1S/C11H14F3N5/c1-6(2)18-3-4-19-7(5-18)15-8-9(11(12,13)14)16-17-10(8)19/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyORMMSHKBPICRJB-UHFFFAOYSA-N
XLogP2.00
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The IUPAC name of 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (CID 167173274) is 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.
What is the SMILES notation for 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The canonical SMILES for 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is CC(C)N1CCn2c(nc3c(C(F)(F)F)[nH]nc32)C1.
What is the InChIKey of 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The InChIKey is ORMMSHKBPICRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5/c1-6(2)18-3-4-19-7(5-18)15-8-9(11(12,13)14)16-17-10(8)19/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene has a molecular weight of 273.26 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is sourced from PubChem (CID 167173274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).