11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile

C12H11FN4 — CID 164600295

IUPAC11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
SMILESCC1(C)CC(C#N)c2cnc3cc(F)nn3c21
InChIInChI=1S/C12H11FN4/c1-12(2)4-7(5-14)8-6-15-10-3-9(13)16-17(10)11(8)12/h3,6-7H,4H2,1-2H3
InChIKeyHNVRDKKIHLZVQX-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.16
Rot. Bonds

About 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile

11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (PubChem CID 164600295) has the molecular formula C12H11FN4 and a molecular weight of 230.25 g/mol. Its IUPAC name is 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.

Molecular Properties

Compound Name11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
PubChem CID164600295
Molecular FormulaC12H11FN4
Molecular Weight230.25 g/mol
Exact Mass230.10
IUPAC Name11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
SMILESCC1(C)CC(C#N)c2cnc3cc(F)nn3c21
InChIInChI=1S/C12H11FN4/c1-12(2)4-7(5-14)8-6-15-10-3-9(13)16-17(10)11(8)12/h3,6-7H,4H2,1-2H3
InChIKeyHNVRDKKIHLZVQX-UHFFFAOYSA-N
XLogP2.16
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The IUPAC name of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (CID 164600295) is 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.
What is the SMILES notation for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The canonical SMILES for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile is CC1(C)CC(C#N)c2cnc3cc(F)nn3c21.
What is the InChIKey of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The InChIKey is HNVRDKKIHLZVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4/c1-12(2)4-7(5-14)8-6-15-10-3-9(13)16-17(10)11(8)12/h3,6-7H,4H2,1-2H3.
What are the key properties of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile has a molecular weight of 230.25 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile is sourced from PubChem (CID 164600295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).