3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid

C11H11BrF2O3 — CID 146035402

IUPAC3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(Br)c(OC(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H11BrF2O3/c1-5(2)6-3-7(10(15)16)9(8(12)4-6)17-11(13)14/h3-5,11H,1-2H3,(H,15,16)
InChIKeyFKOBEBPHUQVOHT-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.87
Rot. Bonds4

About 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid

3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid (PubChem CID 146035402) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid
PubChem CID146035402
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(Br)c(OC(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H11BrF2O3/c1-5(2)6-3-7(10(15)16)9(8(12)4-6)17-11(13)14/h3-5,11H,1-2H3,(H,15,16)
InChIKeyFKOBEBPHUQVOHT-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
2,5-dibromo-4-(difluoromethoxy)benzoic acid
CID 119002242
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
(2,6-dibromo-4-propan-2-ylphenyl) benzoate
CID 166101153
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
1-[3-bromo-2-(difluoromethoxy)phenyl]-2-chloropropan-1-one
CID 134625182
1-[3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171027893
methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate
CID 171024106
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131569733
(3-bromo-2-methoxy-5-propan-2-ylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 50883206

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid?
The IUPAC name of 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid (CID 146035402) is 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid?
The canonical SMILES for 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid is CC(C)c1cc(Br)c(OC(F)F)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid?
The InChIKey is FKOBEBPHUQVOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-5(2)6-3-7(10(15)16)9(8(12)4-6)17-11(13)14/h3-5,11H,1-2H3,(H,15,16).
What are the key properties of 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid?
3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid has a molecular weight of 309.11 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(difluoromethoxy)-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 146035402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).