4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine

C6H12F3NS — CID 174934856

IUPAC4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine
SMILESNCCCCSCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c7-6(8,9)5-11-4-2-1-3-10/h1-5,10H2
InChIKeyLXKBKARCGIMSAR-UHFFFAOYSA-N
MW187.23 g/mol
LogP2.02
Rot. Bonds5

About 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine

4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine (PubChem CID 174934856) has the molecular formula C6H12F3NS and a molecular weight of 187.23 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine
PubChem CID174934856
Molecular FormulaC6H12F3NS
Molecular Weight187.23 g/mol
Exact Mass187.06
IUPAC Name4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine
SMILESNCCCCSCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c7-6(8,9)5-11-4-2-1-3-10/h1-5,10H2
InChIKeyLXKBKARCGIMSAR-UHFFFAOYSA-N
XLogP2.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.02
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 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine (CID 174934856) is 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine is NCCCCSCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine?
The InChIKey is LXKBKARCGIMSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NS/c7-6(8,9)5-11-4-2-1-3-10/h1-5,10H2.
What are the key properties of 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine?
4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine has a molecular weight of 187.23 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfanyl)butan-1-amine is sourced from PubChem (CID 174934856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).