2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid

C11H14FNO4 — CID 170828561

IUPAC2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
SMILESNCC(O)C(O)c1ccc(CC(=O)O)cc1F
InChIInChI=1S/C11H14FNO4/c12-8-3-6(4-10(15)16)1-2-7(8)11(17)9(14)5-13/h1-3,9,11,14,17H,4-5,13H2,(H,15,16)
InChIKeySEVHABIJKDNOBG-UHFFFAOYSA-N
MW243.23 g/mol
LogP-0.19
Rot. Bonds5

About 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid

2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid (PubChem CID 170828561) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
PubChem CID170828561
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
SMILESNCC(O)C(O)c1ccc(CC(=O)O)cc1F
InChIInChI=1S/C11H14FNO4/c12-8-3-6(4-10(15)16)1-2-7(8)11(17)9(14)5-13/h1-3,9,11,14,17H,4-5,13H2,(H,15,16)
InChIKeySEVHABIJKDNOBG-UHFFFAOYSA-N
XLogP-0.19
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 ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-fluoro-4-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170827950
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170822474
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
CID 171887173
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883083
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid
CID 170820479
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid (CID 170828561) is 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid is NCC(O)C(O)c1ccc(CC(=O)O)cc1F.
What is the InChIKey of 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid?
The InChIKey is SEVHABIJKDNOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c12-8-3-6(4-10(15)16)1-2-7(8)11(17)9(14)5-13/h1-3,9,11,14,17H,4-5,13H2,(H,15,16).
What are the key properties of 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid?
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid has a molecular weight of 243.23 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid is sourced from PubChem (CID 170828561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).