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

C13H19ClFNS — CID 63982116

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNS/c1-9(8-17-3)7-16-10(2)11-4-5-13(15)12(14)6-11/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyPIDUHMYVDXHLLR-UHFFFAOYSA-N
MW275.82 g/mol
LogP4.13
Rot. Bonds6

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

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 63982116) has the molecular formula C13H19ClFNS and a molecular weight of 275.82 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID63982116
Molecular FormulaC13H19ClFNS
Molecular Weight275.82 g/mol
Exact Mass275.09
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNS/c1-9(8-17-3)7-16-10(2)11-4-5-13(15)12(14)6-11/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyPIDUHMYVDXHLLR-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine (CID 63982116) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine is CSCC(C)CNC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is PIDUHMYVDXHLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNS/c1-9(8-17-3)7-16-10(2)11-4-5-13(15)12(14)6-11/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 275.82 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63982116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).