N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

C12H17ClFNO2S — CID 54905231

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2S/c1-9(15-6-3-7-18(2,16)17)11-5-4-10(14)8-12(11)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyKNIYIZJGQQWUDF-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.56
Rot. Bonds6

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54905231) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID54905231
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2S/c1-9(15-6-3-7-18(2,16)17)11-5-4-10(14)8-12(11)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyKNIYIZJGQQWUDF-UHFFFAOYSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (CID 54905231) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is CC(NCCCS(C)(=O)=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is KNIYIZJGQQWUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-9(15-6-3-7-18(2,16)17)11-5-4-10(14)8-12(11)13/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 293.79 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).