bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone

C17H10F4O5 — CID 154169130

IUPACbis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
SMILESCc1c(C(=O)c2ccc3c(c2C)OC(F)(F)O3)ccc2c1OC(F)(F)O2
InChIInChI=1S/C17H10F4O5/c1-7-9(3-5-11-14(7)25-16(18,19)23-11)13(22)10-4-6-12-15(8(10)2)26-17(20,21)24-12/h3-6H,1-2H3
InChIKeyDJJZUKAREVJDLR-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.18
Rot. Bonds2

About bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone

bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone (PubChem CID 154169130) has the molecular formula C17H10F4O5 and a molecular weight of 370.25 g/mol. Its IUPAC name is bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Namebis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
PubChem CID154169130
Molecular FormulaC17H10F4O5
Molecular Weight370.25 g/mol
Exact Mass370.05
IUPAC Namebis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
SMILESCc1c(C(=O)c2ccc3c(c2C)OC(F)(F)O3)ccc2c1OC(F)(F)O2
InChIInChI=1S/C17H10F4O5/c1-7-9(3-5-11-14(7)25-16(18,19)23-11)13(22)10-4-6-12-15(8(10)2)26-17(20,21)24-12/h3-6H,1-2H3
InChIKeyDJJZUKAREVJDLR-UHFFFAOYSA-N
XLogP4.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)-2,2-difluoro-5-methyl-1,3-benzodioxole
CID 90686715
methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
2,2-difluoro-4-methyl-5-propyl-1,3-benzodioxole
CID 167678382
ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
CID 167740632
2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid
CID 154645049
1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione
CID 54163175
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
(2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid
CID 163497632
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
2,2-difluoro-5-nitro-1,3-benzodioxole-4-carboxylic acid
CID 59549440
methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
CID 162609009
ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid
CID 154644840

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone (CID 154169130) is bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone is Cc1c(C(=O)c2ccc3c(c2C)OC(F)(F)O3)ccc2c1OC(F)(F)O2.
What is the InChIKey of bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone?
The InChIKey is DJJZUKAREVJDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4O5/c1-7-9(3-5-11-14(7)25-16(18,19)23-11)13(22)10-4-6-12-15(8(10)2)26-17(20,21)24-12/h3-6H,1-2H3.
What are the key properties of bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone?
bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone has a molecular weight of 370.25 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 154169130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).