2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid

C25H24BrFO6 — CID 159192805

IUPAC2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid
SMILESCc1cccc(CC(=O)O)c1.O=C(O)Cc1cccc(Br)c1.O=C(O)Cc1cccc(F)c1
InChIInChI=1S/C9H10O2.C8H7BrO2.C8H7FO2/c1-7-3-2-4-8(5-7)6-9(10)11;2*9-7-3-1-2-6(4-7)5-8(10)11/h2-5H,6H2,1H3,(H,10,11);2*1-4H,5H2,(H,10,11)
InChIKeyKOHLULDZDXGRIY-UHFFFAOYSA-N
MW519.36 g/mol
LogP5.15
Rot. Bonds6

About 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid

2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid (PubChem CID 159192805) has the molecular formula C25H24BrFO6 and a molecular weight of 519.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid
PubChem CID159192805
Molecular FormulaC25H24BrFO6
Molecular Weight519.36 g/mol
Exact Mass518.07
IUPAC Name2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid
SMILESCc1cccc(CC(=O)O)c1.O=C(O)Cc1cccc(Br)c1.O=C(O)Cc1cccc(F)c1
InChIInChI=1S/C9H10O2.C8H7BrO2.C8H7FO2/c1-7-3-2-4-8(5-7)6-9(10)11;2*9-7-3-1-2-6(4-7)5-8(10)11/h2-5H,6H2,1H3,(H,10,11);2*1-4H,5H2,(H,10,11)
InChIKeyKOHLULDZDXGRIY-UHFFFAOYSA-N
XLogP5.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.36
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
1-(3-bromophenyl)-2-(3-fluorophenyl)ethanone
CID 24723944
1-(2-bromo-5-fluorophenyl)-3-(3-methylphenyl)propan-2-one
CID 62619910
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
CID 79698980
N-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)acetamide
CID 43806426
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
2-aminoacetic acid;1-bromo-3-methylbenzene;ethane
CID 143297174
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(5-bromo-2-methylphenyl)-2-(3-methylphenyl)ethanone
CID 65306864
2-(3-bromophenyl)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 133189902
2-(3-bromophenyl)acetate
CID 3608673
2-(3-bromophenyl)-N-(3,5-dimethylphenyl)acetamide
CID 100697605

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid?
The IUPAC name of 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid (CID 159192805) is 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid?
The canonical SMILES for 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid is Cc1cccc(CC(=O)O)c1.O=C(O)Cc1cccc(Br)c1.O=C(O)Cc1cccc(F)c1.
What is the InChIKey of 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid?
The InChIKey is KOHLULDZDXGRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H7BrO2.C8H7FO2/c1-7-3-2-4-8(5-7)6-9(10)11;2*9-7-3-1-2-6(4-7)5-8(10)11/h2-5H,6H2,1H3,(H,10,11);2*1-4H,5H2,(H,10,11).
What are the key properties of 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid?
2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid has a molecular weight of 519.36 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 159192805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).