(10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene

C13H15F2N3 — CID 164600080

IUPAC(10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene
SMILESC[C@H]1CC(C)(C)c2c1cnn1cc(C(F)F)nc21
InChIInChI=1S/C13H15F2N3/c1-7-4-13(2,3)10-8(7)5-16-18-6-9(11(14)15)17-12(10)18/h5-7,11H,4H2,1-3H3/t7-/m0/s1
InChIKeyYHXIVEJXXAYPOX-ZETCQYMHSA-N
MW251.28 g/mol
LogP3.45
Rot. Bonds1

About (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene

(10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene (PubChem CID 164600080) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene.

Molecular Properties

Compound Name(10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene
PubChem CID164600080
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene
SMILESC[C@H]1CC(C)(C)c2c1cnn1cc(C(F)F)nc21
InChIInChI=1S/C13H15F2N3/c1-7-4-13(2,3)10-8(7)5-16-18-6-9(11(14)15)17-12(10)18/h5-7,11H,4H2,1-3H3/t7-/m0/s1
InChIKeyYHXIVEJXXAYPOX-ZETCQYMHSA-N
XLogP3.45
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene?
The IUPAC name of (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene (CID 164600080) is (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene.
What is the SMILES notation for (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene?
The canonical SMILES for (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene is C[C@H]1CC(C)(C)c2c1cnn1cc(C(F)F)nc21.
What is the InChIKey of (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene?
The InChIKey is YHXIVEJXXAYPOX-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-7-4-13(2,3)10-8(7)5-16-18-6-9(11(14)15)17-12(10)18/h5-7,11H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene?
(10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene has a molecular weight of 251.28 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene is sourced from PubChem (CID 164600080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).