3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid

C8H4BrClF2O3 — CID 171001530

IUPAC3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(Br)c(Cl)c(OC(F)F)c1
InChIInChI=1S/C8H4BrClF2O3/c9-4-1-3(7(13)14)2-5(6(4)10)15-8(11)12/h1-2,8H,(H,13,14)
InChIKeyCWPWVBDYZWZHJY-UHFFFAOYSA-N
MW301.47 g/mol
LogP3.40
Rot. Bonds3

About 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid

3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid (PubChem CID 171001530) has the molecular formula C8H4BrClF2O3 and a molecular weight of 301.47 g/mol. Its IUPAC name is 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid
PubChem CID171001530
Molecular FormulaC8H4BrClF2O3
Molecular Weight301.47 g/mol
Exact Mass299.90
IUPAC Name3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(Br)c(Cl)c(OC(F)F)c1
InChIInChI=1S/C8H4BrClF2O3/c9-4-1-3(7(13)14)2-5(6(4)10)15-8(11)12/h1-2,8H,(H,13,14)
InChIKeyCWPWVBDYZWZHJY-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
2,5-dichloro-3-(difluoromethoxy)benzoic acid
CID 119002973
6-bromo-7-(difluoromethoxy)quinoline-3-carboxylic acid
CID 129247771
2,5-dibromo-4-(difluoromethoxy)benzoic acid
CID 119002242
4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 142320411
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid
CID 131547586
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292
4-(5-chlorothiophen-2-yl)-3-(difluoromethoxy)benzoic acid
CID 165478667

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid (CID 171001530) is 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid is O=C(O)c1cc(Br)c(Cl)c(OC(F)F)c1.
What is the InChIKey of 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid?
The InChIKey is CWPWVBDYZWZHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF2O3/c9-4-1-3(7(13)14)2-5(6(4)10)15-8(11)12/h1-2,8H,(H,13,14).
What are the key properties of 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid?
3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid has a molecular weight of 301.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 171001530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).