1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol

C12H18FNO2 — CID 171889753

IUPAC1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)ccc1F
InChIInChI=1S/C12H18FNO2/c1-8-3-4-10(13)9(7-8)12(16)11(15)5-6-14-2/h3-4,7,11-12,14-16H,5-6H2,1-2H3
InChIKeyGIBYUIYMQFRNHG-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.14
Rot. Bonds5

About 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol

1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889753) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889753
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)ccc1F
InChIInChI=1S/C12H18FNO2/c1-8-3-4-10(13)9(7-8)12(16)11(15)5-6-14-2/h3-4,7,11-12,14-16H,5-6H2,1-2H3
InChIKeyGIBYUIYMQFRNHG-UHFFFAOYSA-N
XLogP1.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890126
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol (CID 171889753) is 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(C)ccc1F.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is GIBYUIYMQFRNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8-3-4-10(13)9(7-8)12(16)11(15)5-6-14-2/h3-4,7,11-12,14-16H,5-6H2,1-2H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 227.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).