(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine

C9H3F6NO4 — CID 97109474

IUPAC(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
SMILESO=[N+]([O-])c1ccc2c(c1)C(F)(F)O[C@](F)(C(F)(F)F)O2
InChIInChI=1S/C9H3F6NO4/c10-7(11)5-3-4(16(17)18)1-2-6(5)19-9(15,20-7)8(12,13)14/h1-3H/t9-/m0/s1
InChIKeyIEXPAKCUULBXMM-VIFPVBQESA-N
MW303.11 g/mol
LogP3.24
Rot. Bonds1

About (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine

(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine (PubChem CID 97109474) has the molecular formula C9H3F6NO4 and a molecular weight of 303.11 g/mol. Its IUPAC name is (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine.

Molecular Properties

Compound Name(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
PubChem CID97109474
Molecular FormulaC9H3F6NO4
Molecular Weight303.11 g/mol
Exact Mass303.00
IUPAC Name(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
SMILESO=[N+]([O-])c1ccc2c(c1)C(F)(F)O[C@](F)(C(F)(F)F)O2
InChIInChI=1S/C9H3F6NO4/c10-7(11)5-3-4(16(17)18)1-2-6(5)19-9(15,20-7)8(12,13)14/h1-3H/t9-/m0/s1
InChIKeyIEXPAKCUULBXMM-VIFPVBQESA-N
XLogP3.24
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
CID 54521392
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
CID 71743032
2,2-difluoro-7-nitro-1,4-benzoxazine
CID 139905823
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid
CID 154306048
methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one
CID 11503121
3,6-dinitro-9H-xanthene
CID 23462424
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine?
The IUPAC name of (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine (CID 97109474) is (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine.
What is the SMILES notation for (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine?
The canonical SMILES for (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine is O=[N+]([O-])c1ccc2c(c1)C(F)(F)O[C@](F)(C(F)(F)F)O2.
What is the InChIKey of (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine?
The InChIKey is IEXPAKCUULBXMM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H3F6NO4/c10-7(11)5-3-4(16(17)18)1-2-6(5)19-9(15,20-7)8(12,13)14/h1-3H/t9-/m0/s1.
What are the key properties of (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine?
(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine has a molecular weight of 303.11 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine is sourced from PubChem (CID 97109474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).