1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

C15H23ClFNO2S — CID 103043001

IUPAC1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C15H23ClFNO2S/c1-5-8-18-14(15(2,3)21(4,19)20)10-11-6-7-13(17)12(16)9-11/h6-7,9,14,18H,5,8,10H2,1-4H3
InChIKeyIWMDEOBXLWHVBB-UHFFFAOYSA-N
MW335.87 g/mol
LogP3.21
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 103043001) has the molecular formula C15H23ClFNO2S and a molecular weight of 335.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
PubChem CID103043001
Molecular FormulaC15H23ClFNO2S
Molecular Weight335.87 g/mol
Exact Mass335.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C15H23ClFNO2S/c1-5-8-18-14(15(2,3)21(4,19)20)10-11-6-7-13(17)12(16)9-11/h6-7,9,14,18H,5,8,10H2,1-4H3
InChIKeyIWMDEOBXLWHVBB-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.87
LogP ≤ 53.21
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)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (CID 103043001) is 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is CCCNC(Cc1ccc(F)c(Cl)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is IWMDEOBXLWHVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNO2S/c1-5-8-18-14(15(2,3)21(4,19)20)10-11-6-7-13(17)12(16)9-11/h6-7,9,14,18H,5,8,10H2,1-4H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 335.87 g/mol, XLogP of 3.21, 7 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)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 103043001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).