3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid

C12H13F2NO3 — CID 63077385

IUPAC3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(N2CCCOCC2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-9-6-8(12(16)17)7-10(14)11(9)15-2-1-4-18-5-3-15/h6-7H,1-5H2,(H,16,17)
InChIKeyHPHYAJXNQIZYON-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.89
Rot. Bonds2

About 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid

3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid (PubChem CID 63077385) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
PubChem CID63077385
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(N2CCCOCC2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-9-6-8(12(16)17)7-10(14)11(9)15-2-1-4-18-5-3-15/h6-7H,1-5H2,(H,16,17)
InChIKeyHPHYAJXNQIZYON-UHFFFAOYSA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid (CID 63077385) is 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid is O=C(O)c1cc(F)c(N2CCCOCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid?
The InChIKey is HPHYAJXNQIZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-9-6-8(12(16)17)7-10(14)11(9)15-2-1-4-18-5-3-15/h6-7H,1-5H2,(H,16,17).
What are the key properties of 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid?
3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid is sourced from PubChem (CID 63077385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).