5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine

C13H18F3NS — CID 123581851

IUPAC5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine
SMILESCc1cc(CCCC(C)N)cc(SC(F)(F)F)c1
InChIInChI=1S/C13H18F3NS/c1-9-6-11(5-3-4-10(2)17)8-12(7-9)18-13(14,15)16/h6-8,10H,3-5,17H2,1-2H3
InChIKeyNUAKZZOBXCQKTG-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.28
Rot. Bonds5

About 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine

5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine (PubChem CID 123581851) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine.

Molecular Properties

Compound Name5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine
PubChem CID123581851
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine
SMILESCc1cc(CCCC(C)N)cc(SC(F)(F)F)c1
InChIInChI=1S/C13H18F3NS/c1-9-6-11(5-3-4-10(2)17)8-12(7-9)18-13(14,15)16/h6-8,10H,3-5,17H2,1-2H3
InChIKeyNUAKZZOBXCQKTG-UHFFFAOYSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine?
The IUPAC name of 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine (CID 123581851) is 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine.
What is the SMILES notation for 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine?
The canonical SMILES for 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine is Cc1cc(CCCC(C)N)cc(SC(F)(F)F)c1.
What is the InChIKey of 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine?
The InChIKey is NUAKZZOBXCQKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-9-6-11(5-3-4-10(2)17)8-12(7-9)18-13(14,15)16/h6-8,10H,3-5,17H2,1-2H3.
What are the key properties of 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine?
5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine has a molecular weight of 277.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine is sourced from PubChem (CID 123581851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).