3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid

C14H9BrF2O3 — CID 102765519

IUPAC3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C14H9BrF2O3/c15-13-3-8(14(18)19)1-2-9(13)7-20-12-5-10(16)4-11(17)6-12/h1-6H,7H2,(H,18,19)
InChIKeyBDVGEDXFYREDIZ-UHFFFAOYSA-N
MW343.12 g/mol
LogP4.00
Rot. Bonds4

About 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid

3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid (PubChem CID 102765519) has the molecular formula C14H9BrF2O3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
PubChem CID102765519
Molecular FormulaC14H9BrF2O3
Molecular Weight343.12 g/mol
Exact Mass341.97
IUPAC Name3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C14H9BrF2O3/c15-13-3-8(14(18)19)1-2-9(13)7-20-12-5-10(16)4-11(17)6-12/h1-6H,7H2,(H,18,19)
InChIKeyBDVGEDXFYREDIZ-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644
3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
CID 102765543
5-[(2-bromo-4-fluorophenyl)methoxy]pyridine-3-carboxylic acid
CID 63850652
4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
3-bromo-4-[(3-fluorophenoxy)methyl]benzohydrazide
CID 102774327
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102765626
[3-bromo-4-[(3,5-difluorophenoxy)methyl]phenyl]methanamine
CID 102773521
5-[(2-bromo-4-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 79793811
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid (CID 102765519) is 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid is O=C(O)c1ccc(COc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid?
The InChIKey is BDVGEDXFYREDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3/c15-13-3-8(14(18)19)1-2-9(13)7-20-12-5-10(16)4-11(17)6-12/h1-6H,7H2,(H,18,19).
What are the key properties of 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid?
3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid has a molecular weight of 343.12 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 102765519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).