1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone

C13H18FNO3 — CID 171890543

IUPAC1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
SMILESCNCCC(O)C(O)c1cccc(C(C)=O)c1F
InChIInChI=1S/C13H18FNO3/c1-8(16)9-4-3-5-10(12(9)14)13(18)11(17)6-7-15-2/h3-5,11,13,15,17-18H,6-7H2,1-2H3
InChIKeyOKMFFGCZUNGROX-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.03
Rot. Bonds6

About 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone

1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone (PubChem CID 171890543) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
PubChem CID171890543
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
SMILESCNCCC(O)C(O)c1cccc(C(C)=O)c1F
InChIInChI=1S/C13H18FNO3/c1-8(16)9-4-3-5-10(12(9)14)13(18)11(17)6-7-15-2/h3-5,11,13,15,17-18H,6-7H2,1-2H3
InChIKeyOKMFFGCZUNGROX-UHFFFAOYSA-N
XLogP1.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
CID 171890965
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone (CID 171890543) is 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone is CNCCC(O)C(O)c1cccc(C(C)=O)c1F.
What is the InChIKey of 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone?
The InChIKey is OKMFFGCZUNGROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(16)9-4-3-5-10(12(9)14)13(18)11(17)6-7-15-2/h3-5,11,13,15,17-18H,6-7H2,1-2H3.
What are the key properties of 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone?
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone has a molecular weight of 255.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 171890543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).