2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine

C9H6ClF3O2 — CID 142113644

IUPAC2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine
SMILESCc1cccc2c1OC(F)(F)C(F)(Cl)O2
InChIInChI=1S/C9H6ClF3O2/c1-5-3-2-4-6-7(5)15-9(12,13)8(10,11)14-6/h2-4H,1H3
InChIKeySXRBHNMEDKAIIS-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.22
Rot. Bonds

About 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine

2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine (PubChem CID 142113644) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine.

Molecular Properties

Compound Name2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine
PubChem CID142113644
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine
SMILESCc1cccc2c1OC(F)(F)C(F)(Cl)O2
InChIInChI=1S/C9H6ClF3O2/c1-5-3-2-4-6-7(5)15-9(12,13)8(10,11)14-6/h2-4H,1H3
InChIKeySXRBHNMEDKAIIS-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine
CID 97109372
2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene
CID 158133029
3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
CID 156791936
ethane;5-methyl-1,4-benzodioxine
CID 54069523
2,4-dimethyl-2-(2-phenylethyl)-1,3-benzodioxole
CID 143158230
2,2-difluoro-8-methyl-3,4-dihydrochromene
CID 118474888
ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 178084846
ethane;(4-methyl-1,3-benzodioxol-2-yl)phosphane
CID 162737924
7-methyl-2,2-bis(trifluoromethyl)-3H-1-benzofuran
CID 59366518
4,4-difluoro-5-methyl-2,3-dihydrochromene
CID 84718816
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen
CID 144607700
4-(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)-2,2-difluoro-5-methyl-1,3-benzodioxole
CID 90686715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine?
The IUPAC name of 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine (CID 142113644) is 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine.
What is the SMILES notation for 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine?
The canonical SMILES for 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine is Cc1cccc2c1OC(F)(F)C(F)(Cl)O2.
What is the InChIKey of 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine?
The InChIKey is SXRBHNMEDKAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c1-5-3-2-4-6-7(5)15-9(12,13)8(10,11)14-6/h2-4H,1H3.
What are the key properties of 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine?
2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine has a molecular weight of 238.59 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine is sourced from PubChem (CID 142113644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).