N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine

C11H18F3NS — CID 102641186

IUPACN-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine
SMILESC=CC(C)(CCSC(F)(F)F)CNC1CC1
InChIInChI=1S/C11H18F3NS/c1-3-10(2,8-15-9-4-5-9)6-7-16-11(12,13)14/h3,9,15H,1,4-8H2,2H3
InChIKeyPQXTVFHUJGAWQU-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.57
Rot. Bonds7

About N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine

N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine (PubChem CID 102641186) has the molecular formula C11H18F3NS and a molecular weight of 253.33 g/mol. Its IUPAC name is N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine
PubChem CID102641186
Molecular FormulaC11H18F3NS
Molecular Weight253.33 g/mol
Exact Mass253.11
IUPAC NameN-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine
SMILESC=CC(C)(CCSC(F)(F)F)CNC1CC1
InChIInChI=1S/C11H18F3NS/c1-3-10(2,8-15-9-4-5-9)6-7-16-11(12,13)14/h3,9,15H,1,4-8H2,2H3
InChIKeyPQXTVFHUJGAWQU-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640526
N-ethyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640695
2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640861
2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641024
N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641355
2-methyl-N-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641524
N-[2,2-dimethyl-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
CID 116617703
N-ethyl-2-methyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102640624
2-methyl-2-(2-methylsulfanylethyl)-N-propylbut-3-en-1-amine
CID 102640790
2-methyl-2-(2-methylsulfanylethyl)-N-propan-2-ylbut-3-en-1-amine
CID 102640953
2-(2-ethylsulfanylethyl)-2-methyl-N-propan-2-ylbut-3-en-1-amine
CID 102641102
N-[2-methyl-2-(2-methylsulfanylethyl)but-3-enyl]cyclopropanamine
CID 102641115

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine (CID 102641186) is N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine is C=CC(C)(CCSC(F)(F)F)CNC1CC1.
What is the InChIKey of N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine?
The InChIKey is PQXTVFHUJGAWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NS/c1-3-10(2,8-15-9-4-5-9)6-7-16-11(12,13)14/h3,9,15H,1,4-8H2,2H3.
What are the key properties of N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine?
N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine has a molecular weight of 253.33 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine is sourced from PubChem (CID 102641186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).