(10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C12H15F3N4 — CID 164854730

IUPAC(10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCN1C[C@H]2CNCCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C12H15F3N4/c1-18-7-9-6-16-2-3-19(9)11-10(18)4-8(5-17-11)12(13,14)15/h4-5,9,16H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyRPPQVVJVWDQALO-SECBINFHSA-N
MW272.27 g/mol
LogP1.33
Rot. Bonds

About (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

(10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 164854730) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name(10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID164854730
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Name(10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCN1C[C@H]2CNCCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C12H15F3N4/c1-18-7-9-6-16-2-3-19(9)11-10(18)4-8(5-17-11)12(13,14)15/h4-5,9,16H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyRPPQVVJVWDQALO-SECBINFHSA-N
XLogP1.33
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 164854730) is (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is CN1C[C@H]2CNCCN2c2ncc(C(F)(F)F)cc21.
What is the InChIKey of (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is RPPQVVJVWDQALO-SECBINFHSA-N. The full InChI is InChI=1S/C12H15F3N4/c1-18-7-9-6-16-2-3-19(9)11-10(18)4-8(5-17-11)12(13,14)15/h4-5,9,16H,2-3,6-7H2,1H3/t9-/m1/s1.
What are the key properties of (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
(10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 272.27 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-8-methyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 164854730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).