2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine

C11H20F3NS — CID 102640861

IUPAC2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNCCC
InChIInChI=1S/C11H20F3NS/c1-4-7-15-9-10(3,5-2)6-8-16-11(12,13)14/h5,15H,2,4,6-9H2,1,3H3
InChIKeyCUPUMCDPSUYOPO-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.82
Rot. Bonds8

About 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine

2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (PubChem CID 102640861) has the molecular formula C11H20F3NS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
PubChem CID102640861
Molecular FormulaC11H20F3NS
Molecular Weight255.35 g/mol
Exact Mass255.13
IUPAC Name2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNCCC
InChIInChI=1S/C11H20F3NS/c1-4-7-15-9-10(3,5-2)6-8-16-11(12,13)14/h5,15H,2,4,6-9H2,1,3H3
InChIKeyCUPUMCDPSUYOPO-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640349
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-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-(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
2-ethenyl-N-ethyl-2-methyl-5-methylsulfanylpentan-1-amine
CID 102640708
2-ethenyl-N-ethyl-5-ethylsulfanyl-2-methylpentan-1-amine
CID 102640729

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The IUPAC name of 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (CID 102640861) is 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The canonical SMILES for 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is C=CC(C)(CCSC(F)(F)F)CNCCC.
What is the InChIKey of 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The InChIKey is CUPUMCDPSUYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NS/c1-4-7-15-9-10(3,5-2)6-8-16-11(12,13)14/h5,15H,2,4,6-9H2,1,3H3.
What are the key properties of 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine has a molecular weight of 255.35 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 102640861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).