3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid

C14H8BrF3O2 — CID 156832595

IUPAC3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C14H8BrF3O2/c15-11-6-8(13(19)20)5-10(7-11)14(17,18)9-1-3-12(16)4-2-9/h1-7H,(H,19,20)
InChIKeyIKWFVCGKIKDJQA-UHFFFAOYSA-N
MW345.11 g/mol
LogP4.43
Rot. Bonds3

About 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid

3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid (PubChem CID 156832595) has the molecular formula C14H8BrF3O2 and a molecular weight of 345.11 g/mol. Its IUPAC name is 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid
PubChem CID156832595
Molecular FormulaC14H8BrF3O2
Molecular Weight345.11 g/mol
Exact Mass343.97
IUPAC Name3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C14H8BrF3O2/c15-11-6-8(13(19)20)5-10(7-11)14(17,18)9-1-3-12(16)4-2-9/h1-7H,(H,19,20)
InChIKeyIKWFVCGKIKDJQA-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.11
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid?
The IUPAC name of 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid (CID 156832595) is 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid is O=C(O)c1cc(Br)cc(C(F)(F)c2ccc(F)cc2)c1.
What is the InChIKey of 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid?
The InChIKey is IKWFVCGKIKDJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3O2/c15-11-6-8(13(19)20)5-10(7-11)14(17,18)9-1-3-12(16)4-2-9/h1-7H,(H,19,20).
What are the key properties of 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid?
3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid has a molecular weight of 345.11 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid is sourced from PubChem (CID 156832595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).