1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

C13H19ClFNS — CID 102857611

IUPAC1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNS/c1-9(2)17-8-11(16-3)7-10-5-4-6-12(14)13(10)15/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyGGGSMWYRVXNJFY-UHFFFAOYSA-N
MW275.82 g/mol
LogP3.75
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (PubChem CID 102857611) has the molecular formula C13H19ClFNS and a molecular weight of 275.82 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
PubChem CID102857611
Molecular FormulaC13H19ClFNS
Molecular Weight275.82 g/mol
Exact Mass275.09
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNS/c1-9(2)17-8-11(16-3)7-10-5-4-6-12(14)13(10)15/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyGGGSMWYRVXNJFY-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-fluorophenyl)-N-methyl-3-phenylsulfanylpropan-2-amine
CID 102857633
1-(2-chloro-3-fluorophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 115983977
1-(3-chloro-2-fluorophenyl)-N-methylheptan-2-amine
CID 82805674
1-(3-chloro-2-fluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 82805474
1-(3-chloro-2-fluorophenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 102857682
1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
CID 82789169
1-(3-chloro-2-fluorophenyl)-N-methylpent-4-en-2-amine
CID 82805465
1-(3-chloro-2-fluorophenyl)-3-ethoxy-N-methylpropan-2-amine
CID 82805467
1-(3-chloro-2-fluorophenyl)-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 82806392
1-(2,5-dichlorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65321733
1-(3-bromophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 82806063
1-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-2-amine
CID 102857527

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (CID 102857611) is 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is CNC(CSC(C)C)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The InChIKey is GGGSMWYRVXNJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNS/c1-9(2)17-8-11(16-3)7-10-5-4-6-12(14)13(10)15/h4-6,9,11,16H,7-8H2,1-3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine has a molecular weight of 275.82 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is sourced from PubChem (CID 102857611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).