1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol

C11H15ClFNO2 — CID 171889780

IUPAC1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H15ClFNO2/c1-14-5-4-10(15)11(16)8-6-7(13)2-3-9(8)12/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeyWQECTRRRVMDXBU-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.48
Rot. Bonds5

About 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol

1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889780) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889780
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H15ClFNO2/c1-14-5-4-10(15)11(16)8-6-7(13)2-3-9(8)12/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeyWQECTRRRVMDXBU-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-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-(2-chloro-5-fluorophenyl)propane-1,2,3-triol
CID 170817435
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol (CID 171889780) is 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is WQECTRRRVMDXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-14-5-4-10(15)11(16)8-6-7(13)2-3-9(8)12/h2-3,6,10-11,14-16H,4-5H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol?
1-(2-chloro-5-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-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).