ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid

C11H11F3O4 — CID 154644840

IUPACethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCC.Cc1cc2c(c(F)c1C(=O)O)OC(F)(F)O2
InChIInChI=1S/C9H5F3O4.C2H6/c1-3-2-4-7(16-9(11,12)15-4)6(10)5(3)8(13)14;1-2/h2H,1H3,(H,13,14);1-2H3
InChIKeyVMFXEALPRCNSNK-UHFFFAOYSA-N
MW264.20 g/mol
LogP3.18
Rot. Bonds1

About ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid

ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 154644840) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID154644840
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Nameethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCC.Cc1cc2c(c(F)c1C(=O)O)OC(F)(F)O2
InChIInChI=1S/C9H5F3O4.C2H6/c1-3-2-4-7(16-9(11,12)15-4)6(10)5(3)8(13)14;1-2/h2H,1H3,(H,13,14);1-2H3
InChIKeyVMFXEALPRCNSNK-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid
CID 154645049
2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
CID 68502398
2,2-difluoro-5-nitro-1,3-benzodioxole-4-carboxylic acid
CID 59549440
5-ethyl-2,2-difluoro-6-methyl-1,3-benzodioxole
CID 123504727
6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole
CID 58839252
methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
CID 122205290
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
CID 154169130
2,4-difluoro-6-methylbenzoic acid
CID 119005612
methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
CID 162609009
CID 59549414
CID 59549414
5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
CID 58072520

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid (CID 154644840) is ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid is CC.Cc1cc2c(c(F)c1C(=O)O)OC(F)(F)O2.
What is the InChIKey of ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is VMFXEALPRCNSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O4.C2H6/c1-3-2-4-7(16-9(11,12)15-4)6(10)5(3)8(13)14;1-2/h2H,1H3,(H,13,14);1-2H3.
What are the key properties of ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid?
ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 264.20 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,4-trifluoro-6-methyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 154644840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).