2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid

C10H8F2O4 — CID 84693299

IUPAC2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C10H8F2O4/c11-10(12)6-1-5(3-8(13)14)9-7(2-6)15-4-16-9/h1-2,10H,3-4H2,(H,13,14)
InChIKeyTXFSJEUJUMYRQN-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.98
Rot. Bonds3

About 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid

2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid (PubChem CID 84693299) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
PubChem CID84693299
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C10H8F2O4/c11-10(12)6-1-5(3-8(13)14)9-7(2-6)15-4-16-9/h1-2,10H,3-4H2,(H,13,14)
InChIKeyTXFSJEUJUMYRQN-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
CID 117359470
2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117435269
2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 84703739
6-(difluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84712749
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
CID 84700657
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
CID 117330067

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid?
The IUPAC name of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid (CID 84693299) is 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid?
The canonical SMILES for 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid is O=C(O)Cc1cc(C(F)F)cc2c1OCO2.
What is the InChIKey of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid?
The InChIKey is TXFSJEUJUMYRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c11-10(12)6-1-5(3-8(13)14)9-7(2-6)15-4-16-9/h1-2,10H,3-4H2,(H,13,14).
What are the key properties of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid?
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid has a molecular weight of 230.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid is sourced from PubChem (CID 84693299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).