3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid

C16H14BrFO3 — CID 162645828

IUPAC3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cc(F)ccc2Br)cc1
InChIInChI=1S/C16H14BrFO3/c17-14-7-6-13(18)9-15(14)21-10-12-3-1-11(2-4-12)5-8-16(19)20/h1-4,6-7,9H,5,8,10H2,(H,19,20)
InChIKeyFROMBFNPGOZGFH-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.18
Rot. Bonds6

About 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid

3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid (PubChem CID 162645828) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid
PubChem CID162645828
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cc(F)ccc2Br)cc1
InChIInChI=1S/C16H14BrFO3/c17-14-7-6-13(18)9-15(14)21-10-12-3-1-11(2-4-12)5-8-16(19)20/h1-4,6-7,9H,5,8,10H2,(H,19,20)
InChIKeyFROMBFNPGOZGFH-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093
3-(3,5-Dibromo-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)propanoic acid
CID 23648094
4-(2-Bromophenoxymethyl)benzoic acid
CID 585015
3-[4-(Benzyloxy)-3,5-dibromophenyl]propanoic acid
CID 23648092
3-(4-Butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
CID 16736954
3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-propionic acid
CID 10186123
{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-acetic acid
CID 10207287
3-{3-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-propionic acid
CID 10207974

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid (CID 162645828) is 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(COc2cc(F)ccc2Br)cc1.
What is the InChIKey of 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid?
The InChIKey is FROMBFNPGOZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c17-14-7-6-13(18)9-15(14)21-10-12-3-1-11(2-4-12)5-8-16(19)20/h1-4,6-7,9H,5,8,10H2,(H,19,20).
What are the key properties of 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid?
3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid has a molecular weight of 353.19 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 162645828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).