2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid

C11H12F2N2O3 — CID 114189738

IUPAC2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(O)CNC2)c(F)c1F
InChIInChI=1S/C11H12F2N2O3/c12-8-6(10(16)17)1-2-7(9(8)13)15-5-11(18)3-14-4-11/h1-2,14-15,18H,3-5H2,(H,16,17)
InChIKeyRPVVCQNXASYQRH-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.41
Rot. Bonds4

About 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid

2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid (PubChem CID 114189738) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid
PubChem CID114189738
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(O)CNC2)c(F)c1F
InChIInChI=1S/C11H12F2N2O3/c12-8-6(10(16)17)1-2-7(9(8)13)15-5-11(18)3-14-4-11/h1-2,14-15,18H,3-5H2,(H,16,17)
InChIKeyRPVVCQNXASYQRH-UHFFFAOYSA-N
XLogP0.41
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
Benzoic acid, 4-(diethylamino)-
CID 79480
Deanol Acetamidobenzoate
CID 19265
4-(Benzylamino)benzoic acid
CID 853546
4-(Butylamino)benzoic acid
CID 95946
4-[(Carboxymethyl)amino]benzoic acid
CID 225483
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
4-((3-(Trifluoromethyl)phenyl)amino)benzoic acid
CID 13105473
4-(Trifluoroacetylamino)benzoic acid
CID 289074
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid
CID 20549376

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid (CID 114189738) is 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid is O=C(O)c1ccc(NCC2(O)CNC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid?
The InChIKey is RPVVCQNXASYQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c12-8-6(10(16)17)1-2-7(9(8)13)15-5-11(18)3-14-4-11/h1-2,14-15,18H,3-5H2,(H,16,17).
What are the key properties of 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid?
2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid has a molecular weight of 258.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 114189738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).