4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine

C8H14F3NS — CID 105156443

IUPAC4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)C1CCSC1
InChIInChI=1S/C8H14F3NS/c9-8(10,11)3-1-7(12)6-2-4-13-5-6/h6-7H,1-5,12H2
InChIKeyPRTJXWNMWPACPX-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.41
Rot. Bonds3

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

4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine (PubChem CID 105156443) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine
PubChem CID105156443
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)C1CCSC1
InChIInChI=1S/C8H14F3NS/c9-8(10,11)3-1-7(12)6-2-4-13-5-6/h6-7H,1-5,12H2
InChIKeyPRTJXWNMWPACPX-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine (CID 105156443) is 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine is NC(CCC(F)(F)F)C1CCSC1.
What is the InChIKey of 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine?
The InChIKey is PRTJXWNMWPACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c9-8(10,11)3-1-7(12)6-2-4-13-5-6/h6-7H,1-5,12H2.
What are the key properties of 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine?
4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine is sourced from PubChem (CID 105156443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).