2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine

C9H4F6O2 — CID 44890796

IUPAC2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine
SMILESFC1(F)OC(F)(C(F)(F)F)Oc2ccccc21
InChIInChI=1S/C9H4F6O2/c10-7(11)5-3-1-2-4-6(5)16-9(15,17-7)8(12,13)14/h1-4H
InChIKeyBMTPREMSPODDIV-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.33
Rot. Bonds

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

2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine (PubChem CID 44890796) has the molecular formula C9H4F6O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine.

Molecular Properties

Compound Name2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine
PubChem CID44890796
Molecular FormulaC9H4F6O2
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine
SMILESFC1(F)OC(F)(C(F)(F)F)Oc2ccccc21
InChIInChI=1S/C9H4F6O2/c10-7(11)5-3-1-2-4-6(5)16-9(15,17-7)8(12,13)14/h1-4H
InChIKeyBMTPREMSPODDIV-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]
CID 135077486
4H-1,3-Benzodioxin
CID 67490
6-Fluoro-3,4-dihydro-2H-1-benzopyran
CID 11469169
alpha,alpha,beta,beta-Tetrafluoro-2-methylphenetole
CID 2776650
1-Methoxymethoxy-2-(trifluoromethyl)benzene
CID 10943639
2,2-Difluoro-3,4-dihydro-2H-1-benzopyran
CID 14418574
6,8-difluoro-2H-chromene
CID 45043272
1-Ethenyl-2-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene
CID 14618899
Acetic acid, trifluoro-, o-tolyl ester
CID 572462
1-Phenoxy-2-(trifluoromethyl)benzene
CID 10331749
4-(Trifluoromethyl)coumarin
CID 11275913
1-(tert-Butoxy)-2-(trifluoromethyl)benzene
CID 59637102

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine?
The IUPAC name of 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine (CID 44890796) is 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine.
What is the SMILES notation for 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine?
The canonical SMILES for 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine is FC1(F)OC(F)(C(F)(F)F)Oc2ccccc21.
What is the InChIKey of 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine?
The InChIKey is BMTPREMSPODDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O2/c10-7(11)5-3-1-2-4-6(5)16-9(15,17-7)8(12,13)14/h1-4H.
What are the key properties of 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine?
2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine has a molecular weight of 258.12 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxine is sourced from PubChem (CID 44890796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).