5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole

C8H11F2N3 — CID 134239589

IUPAC5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole
SMILESCC1C(F)=C(F)C=C2NN(C)NC21
InChIInChI=1S/C8H11F2N3/c1-4-7(10)5(9)3-6-8(4)12-13(2)11-6/h3-4,8,11-12H,1-2H3
InChIKeyUKEZGUOITQIJHC-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.99
Rot. Bonds

About 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole

5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole (PubChem CID 134239589) has the molecular formula C8H11F2N3 and a molecular weight of 187.19 g/mol. Its IUPAC name is 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole.

Molecular Properties

Compound Name5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole
PubChem CID134239589
Molecular FormulaC8H11F2N3
Molecular Weight187.19 g/mol
Exact Mass187.09
IUPAC Name5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole
SMILESCC1C(F)=C(F)C=C2NN(C)NC21
InChIInChI=1S/C8H11F2N3/c1-4-7(10)5(9)3-6-8(4)12-13(2)11-6/h3-4,8,11-12H,1-2H3
InChIKeyUKEZGUOITQIJHC-UHFFFAOYSA-N
XLogP0.99
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole
CID 171780642
3-methyl-2,3,5,6-tetrahydro-1H-indazole
CID 126583633
2,5-Dimethyl-1,3,3a,4-tetrahydrobenzotriazole
CID 138535112
2,3,3a,4-tetrahydro-1H-indazol-4-amine
CID 142375222
6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole
CID 142701474
5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole
CID 142701475
1,2,3,3,3a,4-Hexadeuterio-4-fluoroindazole
CID 150814044

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
The IUPAC name of 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole (CID 134239589) is 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole.
What is the SMILES notation for 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
The canonical SMILES for 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole is CC1C(F)=C(F)C=C2NN(C)NC21.
What is the InChIKey of 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
The InChIKey is UKEZGUOITQIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3/c1-4-7(10)5(9)3-6-8(4)12-13(2)11-6/h3-4,8,11-12H,1-2H3.
What are the key properties of 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole has a molecular weight of 187.19 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole is sourced from PubChem (CID 134239589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).