1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine

C12H17ClFNS — CID 103048614

IUPAC1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNS/c1-3-15-11(8-16-2)7-9-6-10(13)4-5-12(9)14/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyNYNKPLYGAZMKKA-UHFFFAOYSA-N
MW261.79 g/mol
LogP3.36
Rot. Bonds6

About 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine

1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine (PubChem CID 103048614) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
PubChem CID103048614
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC Name1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNS/c1-3-15-11(8-16-2)7-9-6-10(13)4-5-12(9)14/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyNYNKPLYGAZMKKA-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-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 114855538
1-(5-chloro-2-fluorophenyl)-N-ethyl-4-methylhexan-2-amine
CID 103052938
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899865
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 107884664
1-(5-chloro-2-fluorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 103048515
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-(2-fluorophenyl)propan-2-amine
CID 114855387
1-(2,5-difluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135476
1-(5-chloro-2-fluorophenyl)-N-ethyl-4-pyridin-4-ylbutan-2-amine
CID 103053170
1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 114855536
1-(2,4-dichlorophenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132131
1-(2,3-dichlorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 107308560
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103048649

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine (CID 103048614) is 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine is CCNC(CSC)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The InChIKey is NYNKPLYGAZMKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNS/c1-3-15-11(8-16-2)7-9-6-10(13)4-5-12(9)14/h4-6,11,15H,3,7-8H2,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
1-(5-chloro-2-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-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine is sourced from PubChem (CID 103048614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).