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

C14H9BrF2O3 — CID 107881036

IUPAC5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(COc2ccc(F)cc2Br)ccc1F
InChIInChI=1S/C14H9BrF2O3/c15-11-6-9(16)2-4-13(11)20-7-8-1-3-12(17)10(5-8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyVDTGZKRYERMLGI-UHFFFAOYSA-N
MW343.12 g/mol
LogP4.00
Rot. Bonds4

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

5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 107881036) has the molecular formula C14H9BrF2O3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
PubChem CID107881036
Molecular FormulaC14H9BrF2O3
Molecular Weight343.12 g/mol
Exact Mass341.97
IUPAC Name5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(COc2ccc(F)cc2Br)ccc1F
InChIInChI=1S/C14H9BrF2O3/c15-11-6-9(16)2-4-13(11)20-7-8-1-3-12(17)10(5-8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyVDTGZKRYERMLGI-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

5-[(2-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881254
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
2-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzoic acid
CID 107014211
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
CID 63292656
4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698363
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
2-[(2-bromo-4-fluorophenyl)methoxy]-5-chlorobenzoic acid
CID 43217717
5-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379961
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100
2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]acetohydrazide
CID 105351399
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107881075

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid (CID 107881036) is 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid is O=C(O)c1cc(COc2ccc(F)cc2Br)ccc1F.
What is the InChIKey of 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is VDTGZKRYERMLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3/c15-11-6-9(16)2-4-13(11)20-7-8-1-3-12(17)10(5-8)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid?
5-[(2-bromo-4-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 5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107881036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).