1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol

C13H20FNO2 — CID 171890049

IUPAC1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C13H20FNO2/c1-8-6-10(7-9(2)12(8)14)13(17)11(16)4-5-15-3/h6-7,11,13,15-17H,4-5H2,1-3H3
InChIKeyGDIKKLOAOFHJMS-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.45
Rot. Bonds5

About 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol

1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890049) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890049
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C13H20FNO2/c1-8-6-10(7-9(2)12(8)14)13(17)11(16)4-5-15-3/h6-7,11,13,15-17H,4-5H2,1-3H3
InChIKeyGDIKKLOAOFHJMS-UHFFFAOYSA-N
XLogP1.45
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
CID 171890638
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890167

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol (CID 171890049) is 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(C)c(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is GDIKKLOAOFHJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-8-6-10(7-9(2)12(8)14)13(17)11(16)4-5-15-3/h6-7,11,13,15-17H,4-5H2,1-3H3.
What are the key properties of 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 241.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).