3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid

C12H13F2NO3 — CID 114093739

IUPAC3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(F)c(NCC2(O)CCC2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-8-4-7(11(16)17)5-9(14)10(8)15-6-12(18)2-1-3-12/h4-5,15,18H,1-3,6H2,(H,16,17)
InChIKeyIHZRYSKINFHQOQ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.99
Rot. Bonds4

About 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid

3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid (PubChem CID 114093739) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid
PubChem CID114093739
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(F)c(NCC2(O)CCC2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-8-4-7(11(16)17)5-9(14)10(8)15-6-12(18)2-1-3-12/h4-5,15,18H,1-3,6H2,(H,16,17)
InChIKeyIHZRYSKINFHQOQ-UHFFFAOYSA-N
XLogP1.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid (CID 114093739) is 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid is O=C(O)c1cc(F)c(NCC2(O)CCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid?
The InChIKey is IHZRYSKINFHQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-8-4-7(11(16)17)5-9(14)10(8)15-6-12(18)2-1-3-12/h4-5,15,18H,1-3,6H2,(H,16,17).
What are the key properties of 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid?
3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid is sourced from PubChem (CID 114093739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).