4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine

C9H16F3NOS — CID 62996256

IUPAC4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine
SMILESCC(N)C(SC1CCOCC1)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-6(13)8(9(10,11)12)15-7-2-4-14-5-3-7/h6-8H,2-5,13H2,1H3
InChIKeyAPJFWTAIBLFXOJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.18
Rot. Bonds3

About 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine

4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine (PubChem CID 62996256) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine
PubChem CID62996256
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine
SMILESCC(N)C(SC1CCOCC1)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-6(13)8(9(10,11)12)15-7-2-4-14-5-3-7/h6-8H,2-5,13H2,1H3
InChIKeyAPJFWTAIBLFXOJ-UHFFFAOYSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine (CID 62996256) is 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine is CC(N)C(SC1CCOCC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine?
The InChIKey is APJFWTAIBLFXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-6(13)8(9(10,11)12)15-7-2-4-14-5-3-7/h6-8H,2-5,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine?
4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine has a molecular weight of 243.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(oxan-4-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 62996256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).