1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one

C11H13ClFNO2 — CID 116826851

IUPAC1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
SMILESCNCC(O)C(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-6-3-8(12)7(4-9(6)13)11(16)10(15)5-14-2/h3-4,10,14-15H,5H2,1-2H3
InChIKeyGMHZOULQJBRSJX-UHFFFAOYSA-N
MW245.68 g/mol
LogP1.55
Rot. Bonds4

About 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one

1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one (PubChem CID 116826851) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
PubChem CID116826851
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
SMILESCNCC(O)C(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-6-3-8(12)7(4-9(6)13)11(16)10(15)5-14-2/h3-4,10,14-15H,5H2,1-2H3
InChIKeyGMHZOULQJBRSJX-UHFFFAOYSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826788
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
1-(3-chloro-4-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826787
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
CID 116923760
1-(2,4-dimethylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826723
2-chloro-5-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
CID 117044379
2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide
CID 117045006
1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanol
CID 84785782
1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanone
CID 84784327
4-amino-1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916425
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopropylpropan-1-one
CID 83155251

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one?
The IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one (CID 116826851) is 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one.
What is the SMILES notation for 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one?
The canonical SMILES for 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one is CNCC(O)C(=O)c1cc(F)c(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one?
The InChIKey is GMHZOULQJBRSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-6-3-8(12)7(4-9(6)13)11(16)10(15)5-14-2/h3-4,10,14-15H,5H2,1-2H3.
What are the key properties of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one?
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one has a molecular weight of 245.68 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one is sourced from PubChem (CID 116826851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).