4-bromo-3-(3,3-difluoropropoxy)benzoic acid

C10H9BrF2O3 — CID 59581728

IUPAC4-bromo-3-(3,3-difluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)c(OCCC(F)F)c1
InChIInChI=1S/C10H9BrF2O3/c11-7-2-1-6(10(14)15)5-8(7)16-4-3-9(12)13/h1-2,5,9H,3-4H2,(H,14,15)
InChIKeyTWSANOBAHXAMLZ-UHFFFAOYSA-N
MW295.08 g/mol
LogP3.18
Rot. Bonds5

About 4-bromo-3-(3,3-difluoropropoxy)benzoic acid

4-bromo-3-(3,3-difluoropropoxy)benzoic acid (PubChem CID 59581728) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 4-bromo-3-(3,3-difluoropropoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3,3-difluoropropoxy)benzoic acid
PubChem CID59581728
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name4-bromo-3-(3,3-difluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)c(OCCC(F)F)c1
InChIInChI=1S/C10H9BrF2O3/c11-7-2-1-6(10(14)15)5-8(7)16-4-3-9(12)13/h1-2,5,9H,3-4H2,(H,14,15)
InChIKeyTWSANOBAHXAMLZ-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 114103812
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone
CID 57069379
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid
CID 16645073

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3,3-difluoropropoxy)benzoic acid?
The IUPAC name of 4-bromo-3-(3,3-difluoropropoxy)benzoic acid (CID 59581728) is 4-bromo-3-(3,3-difluoropropoxy)benzoic acid.
What is the SMILES notation for 4-bromo-3-(3,3-difluoropropoxy)benzoic acid?
The canonical SMILES for 4-bromo-3-(3,3-difluoropropoxy)benzoic acid is O=C(O)c1ccc(Br)c(OCCC(F)F)c1.
What is the InChIKey of 4-bromo-3-(3,3-difluoropropoxy)benzoic acid?
The InChIKey is TWSANOBAHXAMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c11-7-2-1-6(10(14)15)5-8(7)16-4-3-9(12)13/h1-2,5,9H,3-4H2,(H,14,15).
What are the key properties of 4-bromo-3-(3,3-difluoropropoxy)benzoic acid?
4-bromo-3-(3,3-difluoropropoxy)benzoic acid has a molecular weight of 295.08 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3,3-difluoropropoxy)benzoic acid is sourced from PubChem (CID 59581728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).