2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine

C7H12F3NS — CID 106427545

IUPAC2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNCC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-2-4-12-5-3-11-6-7(8,9)10/h2,11H,1,3-6H2
InChIKeyMBSPQLKLBWSXHQ-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.06
Rot. Bonds6

About 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine

2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine (PubChem CID 106427545) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
PubChem CID106427545
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNCC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-2-4-12-5-3-11-6-7(8,9)10/h2,11H,1,3-6H2
InChIKeyMBSPQLKLBWSXHQ-UHFFFAOYSA-N
XLogP2.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.06
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

1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine
CID 167080608
1,1-difluoro-N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 106425391
2-fluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427472
3-fluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427514
4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
CID 106427682
2,2-difluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427794
3,3,3-trifluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427931
2-prop-2-enylsulfanyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106428159
(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429034
N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615241
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 116615772
N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 62576296

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine (CID 106427545) is 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine is C=CCSCCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The InChIKey is MBSPQLKLBWSXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c1-2-4-12-5-3-11-6-7(8,9)10/h2,11H,1,3-6H2.
What are the key properties of 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine?
2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine has a molecular weight of 199.24 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine is sourced from PubChem (CID 106427545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).