N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine

C9H16F3NS — CID 102640526

IUPACN,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNC
InChIInChI=1S/C9H16F3NS/c1-4-8(2,7-13-3)5-6-14-9(10,11)12/h4,13H,1,5-7H2,2-3H3
InChIKeyRHQOGGUMMPBXNS-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.04
Rot. Bonds6

About N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine

N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (PubChem CID 102640526) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
PubChem CID102640526
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC NameN,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNC
InChIInChI=1S/C9H16F3NS/c1-4-8(2,7-13-3)5-6-14-9(10,11)12/h4,13H,1,5-7H2,2-3H3
InChIKeyRHQOGGUMMPBXNS-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640349
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-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine
CID 102641186
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-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102640448
2-ethenyl-N,2-dimethyl-5-methylsulfanylpentan-1-amine
CID 102640539
2-(2-ethylsulfanylethyl)-N,2-dimethylbut-3-en-1-amine
CID 102640612
N-ethyl-2-methyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102640624
N-ethyl-2-(2-ethylsulfanylethyl)-2-methylbut-3-en-1-amine
CID 102640777

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The IUPAC name of N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (CID 102640526) is N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is C=CC(C)(CCSC(F)(F)F)CNC.
What is the InChIKey of N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The InChIKey is RHQOGGUMMPBXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-4-8(2,7-13-3)5-6-14-9(10,11)12/h4,13H,1,5-7H2,2-3H3.
What are the key properties of N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine has a molecular weight of 227.29 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 102640526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).