3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid

C10H7BrF2O4 — CID 21220442

IUPAC3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid
SMILESCC(=O)OCc1c(F)c(C(=O)O)cc(F)c1Br
InChIInChI=1S/C10H7BrF2O4/c1-4(14)17-3-6-8(11)7(12)2-5(9(6)13)10(15)16/h2H,3H2,1H3,(H,15,16)
InChIKeyNKGRHTRLQUYFJR-UHFFFAOYSA-N
MW309.06 g/mol
LogP2.49
Rot. Bonds3

About 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid

3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid (PubChem CID 21220442) has the molecular formula C10H7BrF2O4 and a molecular weight of 309.06 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid
PubChem CID21220442
Molecular FormulaC10H7BrF2O4
Molecular Weight309.06 g/mol
Exact Mass307.95
IUPAC Name3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid
SMILESCC(=O)OCc1c(F)c(C(=O)O)cc(F)c1Br
InChIInChI=1S/C10H7BrF2O4/c1-4(14)17-3-6-8(11)7(12)2-5(9(6)13)10(15)16/h2H,3H2,1H3,(H,15,16)
InChIKeyNKGRHTRLQUYFJR-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.06
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid?
The IUPAC name of 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid (CID 21220442) is 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid?
The canonical SMILES for 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid is CC(=O)OCc1c(F)c(C(=O)O)cc(F)c1Br.
What is the InChIKey of 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid?
The InChIKey is NKGRHTRLQUYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O4/c1-4(14)17-3-6-8(11)7(12)2-5(9(6)13)10(15)16/h2H,3H2,1H3,(H,15,16).
What are the key properties of 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid?
3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid has a molecular weight of 309.06 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-4-bromo-2,5-difluorobenzoic acid is sourced from PubChem (CID 21220442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).