4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid

C14H9BrF2O3 — CID 106698455

IUPAC4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Br)c(F)c2)cc1F
InChIInChI=1S/C14H9BrF2O3/c15-11-4-2-9(6-13(11)17)20-7-8-1-3-10(14(18)19)12(16)5-8/h1-6H,7H2,(H,18,19)
InChIKeyVAYMXEQNQLXKBQ-UHFFFAOYSA-N
MW343.12 g/mol
LogP4.00
Rot. Bonds4

About 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid

4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 106698455) has the molecular formula C14H9BrF2O3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
PubChem CID106698455
Molecular FormulaC14H9BrF2O3
Molecular Weight343.12 g/mol
Exact Mass341.97
IUPAC Name4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Br)c(F)c2)cc1F
InChIInChI=1S/C14H9BrF2O3/c15-11-4-2-9(6-13(11)17)20-7-8-1-3-10(14(18)19)12(16)5-8/h1-6H,7H2,(H,18,19)
InChIKeyVAYMXEQNQLXKBQ-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

4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
4-[(4-bromo-3-fluorophenoxy)methyl]benzamide
CID 63999852
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
1-bromo-4-[(3,4-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202941
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
2-bromo-4-(4-bromo-3-fluorophenoxy)benzoic acid
CID 107282562
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid (CID 106698455) is 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(COc2ccc(Br)c(F)c2)cc1F.
What is the InChIKey of 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is VAYMXEQNQLXKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3/c15-11-4-2-9(6-13(11)17)20-7-8-1-3-10(14(18)19)12(16)5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid?
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic 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 4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).