2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide

C13H17ClFNO3S — CID 103801304

IUPAC2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
SMILESCSC(CO)C(C)NC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO3S/c1-8(12(6-17)20-2)16-13(18)7-19-11-4-3-9(15)5-10(11)14/h3-5,8,12,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyNETOGZOIYQTOOV-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.09
Rot. Bonds7

About 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide

2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide (PubChem CID 103801304) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
PubChem CID103801304
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
SMILESCSC(CO)C(C)NC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO3S/c1-8(12(6-17)20-2)16-13(18)7-19-11-4-3-9(15)5-10(11)14/h3-5,8,12,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyNETOGZOIYQTOOV-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-5-methylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801265
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801467
2-(2-chloro-4-fluorophenoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 46440609
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(2-propan-2-ylphenoxy)acetamide
CID 103801148
3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798898
2-(2-chloro-4-fluorophenoxy)-N-(2-methylpropoxy)acetamide
CID 115410094
2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 3818760
2-(2-chloro-4-fluorophenoxy)-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115744446
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668
2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798879
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 103801162
2-(2,4-dichlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086752

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide (CID 103801304) is 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide is CSC(CO)C(C)NC(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
The InChIKey is NETOGZOIYQTOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-8(12(6-17)20-2)16-13(18)7-19-11-4-3-9(15)5-10(11)14/h3-5,8,12,17H,6-7H2,1-2H3,(H,16,18).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide?
2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide has a molecular weight of 321.80 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide is sourced from PubChem (CID 103801304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).