1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol

C11H15F2NO2 — CID 171889799

IUPAC1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NO2/c1-14-5-4-10(15)11(16)7-2-3-8(12)9(13)6-7/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeySZEHGZBFHOBWQH-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.97
Rot. Bonds5

About 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol

1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889799) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889799
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NO2/c1-14-5-4-10(15)11(16)7-2-3-8(12)9(13)6-7/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeySZEHGZBFHOBWQH-UHFFFAOYSA-N
XLogP0.97
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
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
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890126

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol (CID 171889799) is 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is SZEHGZBFHOBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-14-5-4-10(15)11(16)7-2-3-8(12)9(13)6-7/h2-3,6,10-11,14-16H,4-5H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol?
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 231.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).