2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine

C8H16F3NS — CID 64553357

IUPAC2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine
SMILESCSCC(C)CNCCC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-7(6-13-2)5-12-4-3-8(9,10)11/h7,12H,3-6H2,1-2H3
InChIKeyILCWHEAQPZSTMM-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.53
Rot. Bonds6

About 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine

2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine (PubChem CID 64553357) has the molecular formula C8H16F3NS and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine
PubChem CID64553357
Molecular FormulaC8H16F3NS
Molecular Weight215.28 g/mol
Exact Mass215.10
IUPAC Name2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine
SMILESCSCC(C)CNCCC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-7(6-13-2)5-12-4-3-8(9,10)11/h7,12H,3-6H2,1-2H3
InChIKeyILCWHEAQPZSTMM-UHFFFAOYSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.53
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 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine (CID 64553357) is 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine is CSCC(C)CNCCC(F)(F)F.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine?
The InChIKey is ILCWHEAQPZSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NS/c1-7(6-13-2)5-12-4-3-8(9,10)11/h7,12H,3-6H2,1-2H3.
What are the key properties of 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine?
2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine has a molecular weight of 215.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-(3,3,3-trifluoropropyl)propan-1-amine is sourced from PubChem (CID 64553357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).