3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid

C14H8BrCl2FO3 — CID 107654987

IUPAC3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(COc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H8BrCl2FO3/c15-9-4-11(17)13(5-10(9)16)21-6-8-3-7(14(19)20)1-2-12(8)18/h1-5H,6H2,(H,19,20)
InChIKeyIXZOGPGMJQZXOL-UHFFFAOYSA-N
MW394.02 g/mol
LogP5.17
Rot. Bonds4

About 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid

3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid (PubChem CID 107654987) has the molecular formula C14H8BrCl2FO3 and a molecular weight of 394.02 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
PubChem CID107654987
Molecular FormulaC14H8BrCl2FO3
Molecular Weight394.02 g/mol
Exact Mass391.90
IUPAC Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(COc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H8BrCl2FO3/c15-9-4-11(17)13(5-10(9)16)21-6-8-3-7(14(19)20)1-2-12(8)18/h1-5H,6H2,(H,19,20)
InChIKeyIXZOGPGMJQZXOL-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
3-[(4-bromo-2-chlorophenoxy)methyl]-4-fluorobenzohydrazide
CID 107458149
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102765626
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid (CID 107654987) is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(COc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid?
The InChIKey is IXZOGPGMJQZXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2FO3/c15-9-4-11(17)13(5-10(9)16)21-6-8-3-7(14(19)20)1-2-12(8)18/h1-5H,6H2,(H,19,20).
What are the key properties of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid?
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid has a molecular weight of 394.02 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107654987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).