5,6-difluoro-2-propan-2-ylbenzotriazole

C9H9F2N3 — CID 178058781

IUPAC5,6-difluoro-2-propan-2-ylbenzotriazole
SMILESCC(C)n1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C9H9F2N3/c1-5(2)14-12-8-3-6(10)7(11)4-9(8)13-14/h3-5H,1-2H3
InChIKeyQERCGHNXWIFFJR-UHFFFAOYSA-N
MW197.19 g/mol
LogP2.29
Rot. Bonds1

About 5,6-difluoro-2-propan-2-ylbenzotriazole

5,6-difluoro-2-propan-2-ylbenzotriazole (PubChem CID 178058781) has the molecular formula C9H9F2N3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5,6-difluoro-2-propan-2-ylbenzotriazole.

Molecular Properties

Compound Name5,6-difluoro-2-propan-2-ylbenzotriazole
PubChem CID178058781
Molecular FormulaC9H9F2N3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name5,6-difluoro-2-propan-2-ylbenzotriazole
SMILESCC(C)n1nc2cc(F)c(F)cc2n1
InChIInChI=1S/C9H9F2N3/c1-5(2)14-12-8-3-6(10)7(11)4-9(8)13-14/h3-5H,1-2H3
InChIKeyQERCGHNXWIFFJR-UHFFFAOYSA-N
XLogP2.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 1H-benzotriazolide
CID 3517935
2-Methyl-1,2,3-benzotriazole
CID 85498
N-butylbenzotriazol-1-amine
CID 155560451
2H-Benzotriazole, 2-phenyl-
CID 154096
2-Ethylbenzotriazole
CID 590090
2-Butyl-2H-benzo[d][1,2,3]triazole
CID 3343351
1-(Trimethylsilyl)-1H-benzotriazole
CID 3558326
1H-Benzotriazole, potassium salt (1:1)
CID 11105616
N-hexylbenzotriazol-1-amine
CID 155559982
2-Hexyl-2H-1,2,3-benzotriazole
CID 3797398
2-Propylbenzotriazole
CID 4311536
2-Pentylbenzotriazole
CID 5244322

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-propan-2-ylbenzotriazole?
The IUPAC name of 5,6-difluoro-2-propan-2-ylbenzotriazole (CID 178058781) is 5,6-difluoro-2-propan-2-ylbenzotriazole.
What is the SMILES notation for 5,6-difluoro-2-propan-2-ylbenzotriazole?
The canonical SMILES for 5,6-difluoro-2-propan-2-ylbenzotriazole is CC(C)n1nc2cc(F)c(F)cc2n1.
What is the InChIKey of 5,6-difluoro-2-propan-2-ylbenzotriazole?
The InChIKey is QERCGHNXWIFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3/c1-5(2)14-12-8-3-6(10)7(11)4-9(8)13-14/h3-5H,1-2H3.
What are the key properties of 5,6-difluoro-2-propan-2-ylbenzotriazole?
5,6-difluoro-2-propan-2-ylbenzotriazole has a molecular weight of 197.19 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-propan-2-ylbenzotriazole is sourced from PubChem (CID 178058781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).