2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine

C13H16F3NS — CID 81415043

IUPAC2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine
SMILESCC1C(N)CC1c1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NS/c1-8-11(6-12(8)17)9-2-4-10(5-3-9)18-7-13(14,15)16/h2-5,8,11-12H,6-7,17H2,1H3
InChIKeyDITQGGKWNYEXSE-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.79
Rot. Bonds3

About 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine

2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine (PubChem CID 81415043) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine
PubChem CID81415043
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine
SMILESCC1C(N)CC1c1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NS/c1-8-11(6-12(8)17)9-2-4-10(5-3-9)18-7-13(14,15)16/h2-5,8,11-12H,6-7,17H2,1H3
InChIKeyDITQGGKWNYEXSE-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine?
The IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine (CID 81415043) is 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine is CC1C(N)CC1c1ccc(SCC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine?
The InChIKey is DITQGGKWNYEXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c1-8-11(6-12(8)17)9-2-4-10(5-3-9)18-7-13(14,15)16/h2-5,8,11-12H,6-7,17H2,1H3.
What are the key properties of 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine?
2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine has a molecular weight of 275.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 81415043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).