4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid

C14H9BrF2O3 — CID 165470470

IUPAC4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(Br)c2)c(OC(F)F)c1
InChIInChI=1S/C14H9BrF2O3/c15-10-3-1-2-8(6-10)11-5-4-9(13(18)19)7-12(11)20-14(16)17/h1-7,14H,(H,18,19)
InChIKeyNMRAOERZYRRCSG-UHFFFAOYSA-N
MW343.12 g/mol
LogP4.42
Rot. Bonds4

About 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid

4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid (PubChem CID 165470470) has the molecular formula C14H9BrF2O3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid
PubChem CID165470470
Molecular FormulaC14H9BrF2O3
Molecular Weight343.12 g/mol
Exact Mass341.97
IUPAC Name4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(Br)c2)c(OC(F)F)c1
InChIInChI=1S/C14H9BrF2O3/c15-10-3-1-2-8(6-10)11-5-4-9(13(18)19)7-12(11)20-14(16)17/h1-7,14H,(H,18,19)
InChIKeyNMRAOERZYRRCSG-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(difluoromethoxy)-4-(3-methylphenyl)benzoic acid
CID 164888618
3-(3-bromophenyl)-4-methoxybenzoic acid
CID 115503797
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-(5-chlorothiophen-2-yl)-3-(difluoromethoxy)benzoic acid
CID 165478667
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
N-(3-bromophenyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 46482952
3-bromobenzoic acid;ethane
CID 143530590
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid
CID 171001530
3-formyloxy-4-phenylbenzoic acid
CID 88506410

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid?
The IUPAC name of 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid (CID 165470470) is 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid?
The canonical SMILES for 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid is O=C(O)c1ccc(-c2cccc(Br)c2)c(OC(F)F)c1.
What is the InChIKey of 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid?
The InChIKey is NMRAOERZYRRCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3/c15-10-3-1-2-8(6-10)11-5-4-9(13(18)19)7-12(11)20-14(16)17/h1-7,14H,(H,18,19).
What are the key properties of 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid?
4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid has a molecular weight of 343.12 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 165470470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).