2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid

C14H9BrF2O3 — CID 63292656

IUPAC2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1COc1ccc(F)cc1Br
InChIInChI=1S/C14H9BrF2O3/c15-12-6-10(17)3-4-13(12)20-7-8-1-2-9(16)5-11(8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyONNFWQNFSHFERA-UHFFFAOYSA-N
MW343.12 g/mol
LogP4.00
Rot. Bonds4

About 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid

2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid (PubChem CID 63292656) has the molecular formula C14H9BrF2O3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
PubChem CID63292656
Molecular FormulaC14H9BrF2O3
Molecular Weight343.12 g/mol
Exact Mass341.97
IUPAC Name2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1COc1ccc(F)cc1Br
InChIInChI=1S/C14H9BrF2O3/c15-12-6-10(17)3-4-13(12)20-7-8-1-2-9(16)5-11(8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyONNFWQNFSHFERA-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

2-[(2-bromo-4-fluorophenyl)methoxy]-5-chlorobenzoic acid
CID 43217717
5-amino-2-[(2-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379973
5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881036
2-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24710640
5-fluoro-2-[[2-(hydroxymethyl)phenoxy]methyl]benzoic acid
CID 63679246
2-[(2-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 24699873
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
2-[(2-bromo-4-fluorophenyl)methoxy]-3-chlorobenzoic acid
CID 115955941

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid (CID 63292656) is 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1COc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid?
The InChIKey is ONNFWQNFSHFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3/c15-12-6-10(17)3-4-13(12)20-7-8-1-2-9(16)5-11(8)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid?
2-[(2-bromo-4-fluorophenoxy)methyl]-5-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 2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 63292656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).