N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

C12H16Cl2FNO2S — CID 54905954

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNO2S/c1-8(16-6-3-7-19(2,17)18)11-9(13)4-5-10(15)12(11)14/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyIGRKJYRXGPFEMG-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.22
Rot. Bonds6

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54905954) has the molecular formula C12H16Cl2FNO2S and a molecular weight of 328.24 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID54905954
Molecular FormulaC12H16Cl2FNO2S
Molecular Weight328.24 g/mol
Exact Mass327.03
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNO2S/c1-8(16-6-3-7-19(2,17)18)11-9(13)4-5-10(15)12(11)14/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyIGRKJYRXGPFEMG-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (CID 54905954) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is CC(NCCCS(C)(=O)=O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is IGRKJYRXGPFEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO2S/c1-8(16-6-3-7-19(2,17)18)11-9(13)4-5-10(15)12(11)14/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 328.24 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).