3-(3-bromo-2,6-difluorophenyl)propanoic acid

C9H7BrF2O2 — CID 83402647

IUPAC3-(3-bromo-2,6-difluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H7BrF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h2-3H,1,4H2,(H,13,14)
InChIKeyVXYKTYHEFNOSGI-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.74
Rot. Bonds3

About 3-(3-bromo-2,6-difluorophenyl)propanoic acid

3-(3-bromo-2,6-difluorophenyl)propanoic acid (PubChem CID 83402647) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)propanoic acid
PubChem CID83402647
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Name3-(3-bromo-2,6-difluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H7BrF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h2-3H,1,4H2,(H,13,14)
InChIKeyVXYKTYHEFNOSGI-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-6-fluoro-2-hydroxyphenyl)propanoic acid
CID 84710938
3-(3-bromo-2-chloro-6-fluorophenyl)propanoic acid
CID 117452025
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
3-(6-bromo-2-fluoro-3-hydroxyphenyl)propanoic acid
CID 84807152
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
1,5-bis(2,3,6-trifluorophenyl)pentan-3-one
CID 175279954
3-(3-bromo-2,4-difluorophenyl)propanoic acid
CID 84807517
4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 106264697

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)propanoic acid (CID 83402647) is 3-(3-bromo-2,6-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)propanoic acid is O=C(O)CCc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)propanoic acid?
The InChIKey is VXYKTYHEFNOSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h2-3H,1,4H2,(H,13,14).
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)propanoic acid?
3-(3-bromo-2,6-difluorophenyl)propanoic acid has a molecular weight of 265.05 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)propanoic acid is sourced from PubChem (CID 83402647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).