1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine

C13H19ClFNO2S — CID 103043344

IUPAC1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1ccc(F)c(Cl)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H19ClFNO2S/c1-13(2,19(4,17)18)12(16-3)8-9-5-6-11(15)10(14)7-9/h5-7,12,16H,8H2,1-4H3
InChIKeyDSGZPTASYVJANP-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.43
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine

1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine (PubChem CID 103043344) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine
PubChem CID103043344
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1ccc(F)c(Cl)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H19ClFNO2S/c1-13(2,19(4,17)18)12(16-3)8-9-5-6-11(15)10(14)7-9/h5-7,12,16H,8H2,1-4H3
InChIKeyDSGZPTASYVJANP-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine (CID 103043344) is 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine is CNC(Cc1ccc(F)c(Cl)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine?
The InChIKey is DSGZPTASYVJANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-13(2,19(4,17)18)12(16-3)8-9-5-6-11(15)10(14)7-9/h5-7,12,16H,8H2,1-4H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine?
1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine has a molecular weight of 307.82 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 103043344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).