4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid

C10H11F2NO3 — CID 106177462

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)CO)cc1
InChIInChI=1S/C10H11F2NO3/c11-10(12,6-14)5-13-8-3-1-7(2-4-8)9(15)16/h1-4,13-14H,5-6H2,(H,15,16)
InChIKeyYRLVNKDBXBHBJM-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.42
Rot. Bonds5

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid

4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid (PubChem CID 106177462) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
PubChem CID106177462
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)CO)cc1
InChIInChI=1S/C10H11F2NO3/c11-10(12,6-14)5-13-8-3-1-7(2-4-8)9(15)16/h1-4,13-14H,5-6H2,(H,15,16)
InChIKeyYRLVNKDBXBHBJM-UHFFFAOYSA-N
XLogP1.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 106277914
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
4-(3,3-difluoropropylamino)benzoic acid
CID 84680878
1-[4-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 24826943
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
2,2-difluoro-3-(naphthalen-2-ylamino)propan-1-ol
CID 106177968
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid (CID 106177462) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid is O=C(O)c1ccc(NCC(F)(F)CO)cc1.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
The InChIKey is YRLVNKDBXBHBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c11-10(12,6-14)5-13-8-3-1-7(2-4-8)9(15)16/h1-4,13-14H,5-6H2,(H,15,16).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid?
4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid has a molecular weight of 231.20 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid is sourced from PubChem (CID 106177462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).