3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid

C11H14FNO4 — CID 171858209

IUPAC3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
SMILESCNCC(O)C(O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C11H14FNO4/c1-13-5-8(14)10(15)6-3-2-4-7(9(6)12)11(16)17/h2-4,8,10,13-15H,5H2,1H3,(H,16,17)
InChIKeyCWMFWIJBXSEPHG-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.14
Rot. Bonds5

About 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid

3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid (PubChem CID 171858209) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
PubChem CID171858209
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
SMILESCNCC(O)C(O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C11H14FNO4/c1-13-5-8(14)10(15)6-3-2-4-7(9(6)12)11(16)17/h2-4,8,10,13-15H,5H2,1H3,(H,16,17)
InChIKeyCWMFWIJBXSEPHG-UHFFFAOYSA-N
XLogP0.14
TPSA89.79 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 ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
1-(2-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859159
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
CID 171858557
methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
CID 170830610
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858474
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid (CID 171858209) is 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid is CNCC(O)C(O)c1cccc(C(=O)O)c1F.
What is the InChIKey of 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid?
The InChIKey is CWMFWIJBXSEPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-13-5-8(14)10(15)6-3-2-4-7(9(6)12)11(16)17/h2-4,8,10,13-15H,5H2,1H3,(H,16,17).
What are the key properties of 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid?
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid has a molecular weight of 243.23 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171858209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).