5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid

C10H12FNO4 — CID 168594042

IUPAC5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)ccc1F
InChIInChI=1S/C10H12FNO4/c11-9-2-1-6(3-8(9)10(15)16)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2,(H,15,16)
InChIKeyPAOMHICHYPNMNW-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.29
Rot. Bonds5

About 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid

5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid (PubChem CID 168594042) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
PubChem CID168594042
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)ccc1F
InChIInChI=1S/C10H12FNO4/c11-9-2-1-6(3-8(9)10(15)16)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2,(H,15,16)
InChIKeyPAOMHICHYPNMNW-UHFFFAOYSA-N
XLogP0.29
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
3-(4-fluoro-3-iodoanilino)propane-1,2-diol
CID 168597274
5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
CID 168594404
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 168595086
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183
2-chloro-5-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168593187

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
The IUPAC name of 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid (CID 168594042) is 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
The canonical SMILES for 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid is O=C(O)c1cc(NCC(O)CO)ccc1F.
What is the InChIKey of 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
The InChIKey is PAOMHICHYPNMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c11-9-2-1-6(3-8(9)10(15)16)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2,(H,15,16).
What are the key properties of 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid has a molecular weight of 229.21 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 168594042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).