10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole

C12H19F2N3 — CID 155181527

IUPAC10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole
SMILESCn1nnc2c1C(F)(F)CCCCC(C)(C)C2
InChIInChI=1S/C12H19F2N3/c1-11(2)6-4-5-7-12(13,14)10-9(8-11)15-16-17(10)3/h4-8H2,1-3H3
InChIKeySZTYZCAVXVUEHD-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.05
Rot. Bonds

About 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole

10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole (PubChem CID 155181527) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole.

Molecular Properties

Compound Name10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole
PubChem CID155181527
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole
SMILESCn1nnc2c1C(F)(F)CCCCC(C)(C)C2
InChIInChI=1S/C12H19F2N3/c1-11(2)6-4-5-7-12(13,14)10-9(8-11)15-16-17(10)3/h4-8H2,1-3H3
InChIKeySZTYZCAVXVUEHD-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole?
The IUPAC name of 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole (CID 155181527) is 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole.
What is the SMILES notation for 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole?
The canonical SMILES for 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole is Cn1nnc2c1C(F)(F)CCCCC(C)(C)C2.
What is the InChIKey of 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole?
The InChIKey is SZTYZCAVXVUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-11(2)6-4-5-7-12(13,14)10-9(8-11)15-16-17(10)3/h4-8H2,1-3H3.
What are the key properties of 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole?
10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole has a molecular weight of 243.30 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-difluoro-1,5,5-trimethyl-6,7,8,9-tetrahydro-4H-cyclonona[d]triazole is sourced from PubChem (CID 155181527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).