(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine

C8H4ClF3O2 — CID 97109372

IUPAC(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine
SMILESFC1(F)Oc2ccccc2O[C@@]1(F)Cl
InChIInChI=1S/C8H4ClF3O2/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7/h1-4H/t7-/m1/s1
InChIKeyHISYYZRZIJMXSF-SSDOTTSWSA-N
MW224.57 g/mol
LogP2.91
Rot. Bonds

About (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine

(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine (PubChem CID 97109372) has the molecular formula C8H4ClF3O2 and a molecular weight of 224.57 g/mol. Its IUPAC name is (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine.

Molecular Properties

Compound Name(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine
PubChem CID97109372
Molecular FormulaC8H4ClF3O2
Molecular Weight224.57 g/mol
Exact Mass223.99
IUPAC Name(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine
SMILESFC1(F)Oc2ccccc2O[C@@]1(F)Cl
InChIInChI=1S/C8H4ClF3O2/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7/h1-4H/t7-/m1/s1
InChIKeyHISYYZRZIJMXSF-SSDOTTSWSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine
CID 142113644
2,2'-spirobi[1,3-benzodioxole]
CID 10977219
(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine
CID 97109380
3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]benzenesulfonamide
CID 888461
6-chloro-6,7,7-trifluoro-2-(trifluoromethyl)-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 14011580
2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide
CID 12819197
[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium
CID 6920205
2,2,3,3-tetrachloro-1-benzofuran
CID 86126466
2,2-difluoro-3,4-dihydrochromene
CID 14418574
2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine
CID 44890796
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole
CID 121234443

Frequently Asked Questions

What is the IUPAC name of (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine?
The IUPAC name of (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine (CID 97109372) is (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine.
What is the SMILES notation for (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine?
The canonical SMILES for (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine is FC1(F)Oc2ccccc2O[C@@]1(F)Cl.
What is the InChIKey of (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine?
The InChIKey is HISYYZRZIJMXSF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H4ClF3O2/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7/h1-4H/t7-/m1/s1.
What are the key properties of (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine?
(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine has a molecular weight of 224.57 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine is sourced from PubChem (CID 97109372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).