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

C13H18Cl2FNS — CID 63982553

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H18Cl2FNS/c1-8(7-18-3)6-17-9(2)12-10(14)4-5-11(16)13(12)15/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyWPZDAJNNCAISKO-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.78
Rot. Bonds6

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 63982553) has the molecular formula C13H18Cl2FNS and a molecular weight of 310.27 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID63982553
Molecular FormulaC13H18Cl2FNS
Molecular Weight310.27 g/mol
Exact Mass309.05
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H18Cl2FNS/c1-8(7-18-3)6-17-9(2)12-10(14)4-5-11(16)13(12)15/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyWPZDAJNNCAISKO-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]-2-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine (CID 63982553) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine is CSCC(C)CNC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is WPZDAJNNCAISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNS/c1-8(7-18-3)6-17-9(2)12-10(14)4-5-11(16)13(12)15/h4-5,8-9,17H,6-7H2,1-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 310.27 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63982553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).