4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine

C9H16F3NS — CID 107132322

IUPAC4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCC1CCSC1
InChIInChI=1S/C9H16F3NS/c10-9(11,12)3-1-4-13-6-8-2-5-14-7-8/h8,13H,1-7H2
InChIKeyXFMJLQYELOSACU-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.67
Rot. Bonds5

About 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine

4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine (PubChem CID 107132322) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine
PubChem CID107132322
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCC1CCSC1
InChIInChI=1S/C9H16F3NS/c10-9(11,12)3-1-4-13-6-8-2-5-14-7-8/h8,13H,1-7H2
InChIKeyXFMJLQYELOSACU-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.67
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 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine (CID 107132322) is 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine is FC(F)(F)CCCNCC1CCSC1.
What is the InChIKey of 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine?
The InChIKey is XFMJLQYELOSACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c10-9(11,12)3-1-4-13-6-8-2-5-14-7-8/h8,13H,1-7H2.
What are the key properties of 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine?
4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine has a molecular weight of 227.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(thiolan-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 107132322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).