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

C12H17ClFNS — CID 107884664

IUPAC1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNS/c1-3-15-10(8-16-2)6-9-4-5-11(13)12(14)7-9/h4-5,7,10,15H,3,6,8H2,1-2H3
InChIKeyYZUNHVIQVKDBNK-UHFFFAOYSA-N
MW261.79 g/mol
LogP3.36
Rot. Bonds6

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

1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine (PubChem CID 107884664) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
PubChem CID107884664
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNS/c1-3-15-10(8-16-2)6-9-4-5-11(13)12(14)7-9/h4-5,7,10,15H,3,6,8H2,1-2H3
InChIKeyYZUNHVIQVKDBNK-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine
CID 114012714
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-(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-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 103048614
1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 103040087
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 114855538
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylpentan-2-amine
CID 107884718

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine (CID 107884664) is 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine is CCNC(CSC)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The InChIKey is YZUNHVIQVKDBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNS/c1-3-15-10(8-16-2)6-9-4-5-11(13)12(14)7-9/h4-5,7,10,15H,3,6,8H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine has a molecular weight of 261.79 g/mol, XLogP of 3.36, 6 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-methylsulfanylpropan-2-amine is sourced from PubChem (CID 107884664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).