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

C11H20F3NS — CID 102641024

IUPAC2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNC(C)C
InChIInChI=1S/C11H20F3NS/c1-5-10(4,8-15-9(2)3)6-7-16-11(12,13)14/h5,9,15H,1,6-8H2,2-4H3
InChIKeyTVNQQGKOBNNZGB-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.82
Rot. Bonds7

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

2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (PubChem CID 102641024) has the molecular formula C11H20F3NS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
PubChem CID102641024
Molecular FormulaC11H20F3NS
Molecular Weight255.35 g/mol
Exact Mass255.13
IUPAC Name2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNC(C)C
InChIInChI=1S/C11H20F3NS/c1-5-10(4,8-15-9(2)3)6-7-16-11(12,13)14/h5,9,15H,1,6-8H2,2-4H3
InChIKeyTVNQQGKOBNNZGB-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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': '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
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-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine
CID 104581858
N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-2-amine
CID 57284310
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
2-methyl-2-(2-methylsulfanylethyl)-N-propylbut-3-en-1-amine
CID 102640790
2-(2-ethylsulfanylethyl)-2-methyl-N-propylbut-3-en-1-amine
CID 102640941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The IUPAC name of 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (CID 102641024) is 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The canonical SMILES for 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is C=CC(C)(CCSC(F)(F)F)CNC(C)C.
What is the InChIKey of 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The InChIKey is TVNQQGKOBNNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NS/c1-5-10(4,8-15-9(2)3)6-7-16-11(12,13)14/h5,9,15H,1,6-8H2,2-4H3.
What are the key properties of 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine has a molecular weight of 255.35 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 102641024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).