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

C13H16F4N4 — CID 167173295

IUPAC7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESCC(C)N1CCn2c(c(F)c3c(C(F)(F)F)n(C)nc32)C1
InChIInChI=1S/C13H16F4N4/c1-7(2)20-4-5-21-8(6-20)10(14)9-11(13(15,16)17)19(3)18-12(9)21/h7H,4-6H2,1-3H3
InChIKeyXSSNQOJKACEPRP-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.76
Rot. Bonds1

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

7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (PubChem CID 167173295) has the molecular formula C13H16F4N4 and a molecular weight of 304.29 g/mol. Its IUPAC name is 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.

Molecular Properties

Compound Name7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
PubChem CID167173295
Molecular FormulaC13H16F4N4
Molecular Weight304.29 g/mol
Exact Mass304.13
IUPAC Name7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESCC(C)N1CCn2c(c(F)c3c(C(F)(F)F)n(C)nc32)C1
InChIInChI=1S/C13H16F4N4/c1-7(2)20-4-5-21-8(6-20)10(14)9-11(13(15,16)17)19(3)18-12(9)21/h7H,4-6H2,1-3H3
InChIKeyXSSNQOJKACEPRP-UHFFFAOYSA-N
XLogP2.76
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The IUPAC name of 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (CID 167173295) is 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.
What is the SMILES notation for 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The canonical SMILES for 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is CC(C)N1CCn2c(c(F)c3c(C(F)(F)F)n(C)nc32)C1.
What is the InChIKey of 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The InChIKey is XSSNQOJKACEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N4/c1-7(2)20-4-5-21-8(6-20)10(14)9-11(13(15,16)17)19(3)18-12(9)21/h7H,4-6H2,1-3H3.
What are the key properties of 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene has a molecular weight of 304.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,10-tetrazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is sourced from PubChem (CID 167173295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).