1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine

C8H14F3NS — CID 167080608

IUPAC1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine
SMILESC=C(C)SCCNC(C)C(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-6(2)13-5-4-12-7(3)8(9,10)11/h7,12H,1,4-5H2,2-3H3
InChIKeyXLADCVJAFXBQCY-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.79
Rot. Bonds5

About 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine

1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine (PubChem CID 167080608) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine
PubChem CID167080608
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine
SMILESC=C(C)SCCNC(C)C(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-6(2)13-5-4-12-7(3)8(9,10)11/h7,12H,1,4-5H2,2-3H3
InChIKeyXLADCVJAFXBQCY-UHFFFAOYSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine (CID 167080608) is 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine is C=C(C)SCCNC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine?
The InChIKey is XLADCVJAFXBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-6(2)13-5-4-12-7(3)8(9,10)11/h7,12H,1,4-5H2,2-3H3.
What are the key properties of 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine?
1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine has a molecular weight of 213.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine is sourced from PubChem (CID 167080608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).