(1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene

C7H7F3N4 — CID 78321345

IUPAC(1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESFC(F)(F)c1nnc2n1[C@@H]1CN[C@H]2C1
InChIInChI=1S/C7H7F3N4/c8-7(9,10)6-13-12-5-4-1-3(2-11-4)14(5)6/h3-4,11H,1-2H2/t3-,4-/m0/s1
InChIKeyXWXWDZITFWPGRB-IMJSIDKUSA-N
MW204.15 g/mol
LogP0.89
Rot. Bonds

About (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene

(1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene (PubChem CID 78321345) has the molecular formula C7H7F3N4 and a molecular weight of 204.15 g/mol. Its IUPAC name is (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene.

Molecular Properties

Compound Name(1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene
PubChem CID78321345
Molecular FormulaC7H7F3N4
Molecular Weight204.15 g/mol
Exact Mass204.06
IUPAC Name(1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESFC(F)(F)c1nnc2n1[C@@H]1CN[C@H]2C1
InChIInChI=1S/C7H7F3N4/c8-7(9,10)6-13-12-5-4-1-3(2-11-4)14(5)6/h3-4,11H,1-2H2/t3-,4-/m0/s1
InChIKeyXWXWDZITFWPGRB-IMJSIDKUSA-N
XLogP0.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
The IUPAC name of (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene (CID 78321345) is (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene.
What is the SMILES notation for (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
The canonical SMILES for (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene is FC(F)(F)c1nnc2n1[C@@H]1CN[C@H]2C1.
What is the InChIKey of (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
The InChIKey is XWXWDZITFWPGRB-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H7F3N4/c8-7(9,10)6-13-12-5-4-1-3(2-11-4)14(5)6/h3-4,11H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
(1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene has a molecular weight of 204.15 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene is sourced from PubChem (CID 78321345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).