3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid

C13H14BrFO3 — CID 116872169

IUPAC3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
SMILESCC(CC1(c2cc(Br)ccc2F)COC1)C(=O)O
InChIInChI=1S/C13H14BrFO3/c1-8(12(16)17)5-13(6-18-7-13)10-4-9(14)2-3-11(10)15/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeySSYLYZYGBYZKHP-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.97
Rot. Bonds4

About 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid

3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid (PubChem CID 116872169) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
PubChem CID116872169
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
SMILESCC(CC1(c2cc(Br)ccc2F)COC1)C(=O)O
InChIInChI=1S/C13H14BrFO3/c1-8(12(16)17)5-13(6-18-7-13)10-4-9(14)2-3-11(10)15/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeySSYLYZYGBYZKHP-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine
CID 116870231
2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875577
3-(5-bromo-2-fluorophenyl)-3-chlorooxetane
CID 116876552
4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
CID 88542049
3-[(5-bromo-2-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62677096
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
3-(aminomethyl)-N-(5-bromo-2-fluorophenyl)oxetane-3-carboxamide
CID 115185546
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664
3-(2-bromo-6-fluoro-3-hydroxyphenyl)-2-methylpropanoic acid
CID 84811125
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64891642
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid (CID 116872169) is 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid is CC(CC1(c2cc(Br)ccc2F)COC1)C(=O)O.
What is the InChIKey of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid?
The InChIKey is SSYLYZYGBYZKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-8(12(16)17)5-13(6-18-7-13)10-4-9(14)2-3-11(10)15/h2-4,8H,5-7H2,1H3,(H,16,17).
What are the key properties of 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid?
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid has a molecular weight of 317.15 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 116872169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).