1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid

C13H12F2O3 — CID 116874690

IUPAC1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2(c3cc(F)ccc3F)COC2)CC1
InChIInChI=1S/C13H12F2O3/c14-8-1-2-10(15)9(5-8)13(6-18-7-13)12(3-4-12)11(16)17/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyXLKBRGBIOSXOJB-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.10
Rot. Bonds3

About 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid

1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 116874690) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
PubChem CID116874690
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2(c3cc(F)ccc3F)COC2)CC1
InChIInChI=1S/C13H12F2O3/c14-8-1-2-10(15)9(5-8)13(6-18-7-13)12(3-4-12)11(16)17/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyXLKBRGBIOSXOJB-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid (CID 116874690) is 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(C2(c3cc(F)ccc3F)COC2)CC1.
What is the InChIKey of 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XLKBRGBIOSXOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3/c14-8-1-2-10(15)9(5-8)13(6-18-7-13)12(3-4-12)11(16)17/h1-2,5H,3-4,6-7H2,(H,16,17).
What are the key properties of 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116874690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).