2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid

C11H14FNO4 — CID 171881539

IUPAC2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
SMILESNCCC(O)C(O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H14FNO4/c12-6-1-2-7(8(5-6)11(16)17)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyYXXNHFBWNGQOGN-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.27
Rot. Bonds5

About 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid

2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid (PubChem CID 171881539) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
PubChem CID171881539
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
SMILESNCCC(O)C(O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H14FNO4/c12-6-1-2-7(8(5-6)11(16)17)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyYXXNHFBWNGQOGN-UHFFFAOYSA-N
XLogP0.27
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
CID 171874421
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid (CID 171881539) is 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid is NCCC(O)C(O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid?
The InChIKey is YXXNHFBWNGQOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c12-6-1-2-7(8(5-6)11(16)17)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17).
What are the key properties of 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid?
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid has a molecular weight of 243.23 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid is sourced from PubChem (CID 171881539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).