N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine

C9H16F3NS — CID 116617592

IUPACN-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
SMILESCC(CCSC(F)(F)F)CNC1CC1
InChIInChI=1S/C9H16F3NS/c1-7(6-13-8-2-3-8)4-5-14-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyKNUXJHMJYKTRLQ-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.02
Rot. Bonds6

About N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine

N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine (PubChem CID 116617592) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
PubChem CID116617592
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC NameN-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
SMILESCC(CCSC(F)(F)F)CNC1CC1
InChIInChI=1S/C9H16F3NS/c1-7(6-13-8-2-3-8)4-5-14-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyKNUXJHMJYKTRLQ-UHFFFAOYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
The IUPAC name of N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine (CID 116617592) is N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine.
What is the SMILES notation for N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
The canonical SMILES for N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine is CC(CCSC(F)(F)F)CNC1CC1.
What is the InChIKey of N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
The InChIKey is KNUXJHMJYKTRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-7(6-13-8-2-3-8)4-5-14-9(10,11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine has a molecular weight of 227.29 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine is sourced from PubChem (CID 116617592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).