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

C12H22F3NS — CID 102641355

IUPACN-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNC(C)(C)C
InChIInChI=1S/C12H22F3NS/c1-6-11(5,9-16-10(2,3)4)7-8-17-12(13,14)15/h6,16H,1,7-9H2,2-5H3
InChIKeyMRPQKRXUMQAPAA-UHFFFAOYSA-N
MW269.38 g/mol
LogP4.21
Rot. Bonds6

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

N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (PubChem CID 102641355) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
PubChem CID102641355
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC NameN-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCSC(F)(F)F)CNC(C)(C)C
InChIInChI=1S/C12H22F3NS/c1-6-11(5,9-16-10(2,3)4)7-8-17-12(13,14)15/h6,16H,1,7-9H2,2-5H3
InChIKeyMRPQKRXUMQAPAA-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.21
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-[2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-enyl]cyclopropanamine
CID 102641186
2-methyl-N-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641524
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
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The IUPAC name of N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (CID 102641355) is N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The canonical SMILES for N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is C=CC(C)(CCSC(F)(F)F)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The InChIKey is MRPQKRXUMQAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-6-11(5,9-16-10(2,3)4)7-8-17-12(13,14)15/h6,16H,1,7-9H2,2-5H3.
What are the key properties of N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine has a molecular weight of 269.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 102641355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).