1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine

C12H17ClFNS — CID 103043196

IUPAC1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNS/c1-15-10(5-6-16-2)7-9-3-4-12(14)11(13)8-9/h3-4,8,10,15H,5-7H2,1-2H3
InChIKeyZXXVYAXANXWSSQ-UHFFFAOYSA-N
MW261.79 g/mol
LogP3.36
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine

1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 103043196) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
PubChem CID103043196
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCNC(CCSC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNS/c1-15-10(5-6-16-2)7-9-3-4-12(14)11(13)8-9/h3-4,8,10,15H,5-7H2,1-2H3
InChIKeyZXXVYAXANXWSSQ-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-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 103039975
1-(3-chloro-4-fluorophenyl)-N-methylpentan-2-amine
CID 103039854
1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105111701
1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 103042950
[1-(3,4-difluorophenyl)-4-methylsulfanylbutan-2-yl]hydrazine
CID 105330380
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 103039859
1-(3-chloro-4-fluorophenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 103040177
1-(4-chloro-3-fluorophenyl)-3-(3,4-dichlorophenyl)-N-methylpropan-2-amine
CID 107884629
2-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 103039760
1-(2,4-difluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105117577
1-(3-bromo-5-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105169473
1-(4-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)-N-methylpropan-2-amine
CID 82909676

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine (CID 103043196) is 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine is CNC(CCSC)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is ZXXVYAXANXWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNS/c1-15-10(5-6-16-2)7-9-3-4-12(14)11(13)8-9/h3-4,8,10,15H,5-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine?
1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-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-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 103043196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).