1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine

C13H19ClFNS — CID 114012714

IUPAC1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine
SMILESCCNC(CSCC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNS/c1-3-16-11(9-17-4-2)7-10-5-6-12(14)13(15)8-10/h5-6,8,11,16H,3-4,7,9H2,1-2H3
InChIKeyZJGATADSZYIHOS-UHFFFAOYSA-N
MW275.82 g/mol
LogP3.75
Rot. Bonds7

About 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine

1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine (PubChem CID 114012714) has the molecular formula C13H19ClFNS and a molecular weight of 275.82 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine
PubChem CID114012714
Molecular FormulaC13H19ClFNS
Molecular Weight275.82 g/mol
Exact Mass275.09
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine
SMILESCCNC(CSCC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNS/c1-3-16-11(9-17-4-2)7-10-5-6-12(14)13(15)8-10/h5-6,8,11,16H,3-4,7,9H2,1-2H3
InChIKeyZJGATADSZYIHOS-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 107884664
1-(4-chloro-3-fluorophenyl)-N-ethylbutan-2-amine
CID 107884533
1-(4-chloro-3-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 114012691
1-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)-N-ethylpropan-2-amine
CID 107884489
1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 103040087
1-(4-chloro-3-fluorophenyl)-3-cyclopentylsulfanyl-N-ethylpropan-2-amine
CID 107884779
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 107884568
1-(4-chloro-3-fluorophenyl)-3-cyclobutyl-N-ethylpropan-2-amine
CID 114013343
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-(2-methylphenyl)propan-2-amine
CID 107884603
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylpentan-2-amine
CID 107884718
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 107891773
1-(4-chloro-3-fluorophenyl)-3-(3,4-dichlorophenyl)-N-methylpropan-2-amine
CID 107884629

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine (CID 114012714) is 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine is CCNC(CSCC)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine?
The InChIKey is ZJGATADSZYIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNS/c1-3-16-11(9-17-4-2)7-10-5-6-12(14)13(15)8-10/h5-6,8,11,16H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine?
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine has a molecular weight of 275.82 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine is sourced from PubChem (CID 114012714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).