1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol

C11H15ClFNO2 — CID 171889797

IUPAC1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H15ClFNO2/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
InChIKeyMYOLYHRIHDQGOZ-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.48
Rot. Bonds5

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

1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889797) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889797
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H15ClFNO2/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
InChIKeyMYOLYHRIHDQGOZ-UHFFFAOYSA-N
XLogP1.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
1-(4-chloro-3-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 118021340
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
CID 171890638

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol (CID 171889797) is 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is MYOLYHRIHDQGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/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-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol?
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 247.70 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).