4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine

C9H12F3NOS — CID 107779846

IUPAC4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine
SMILESCc1occc1SC(C(C)N)C(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-5(13)8(9(10,11)12)15-7-3-4-14-6(7)2/h3-5,8H,13H2,1-2H3
InChIKeyQPJMSOXURXVBHV-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.96
Rot. Bonds3

About 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine

4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine (PubChem CID 107779846) has the molecular formula C9H12F3NOS and a molecular weight of 239.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine
PubChem CID107779846
Molecular FormulaC9H12F3NOS
Molecular Weight239.26 g/mol
Exact Mass239.06
IUPAC Name4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine
SMILESCc1occc1SC(C(C)N)C(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-5(13)8(9(10,11)12)15-7-3-4-14-6(7)2/h3-5,8H,13H2,1-2H3
InChIKeyQPJMSOXURXVBHV-UHFFFAOYSA-N
XLogP2.96
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.96
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-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine (CID 107779846) is 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine is Cc1occc1SC(C(C)N)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
The InChIKey is QPJMSOXURXVBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NOS/c1-5(13)8(9(10,11)12)15-7-3-4-14-6(7)2/h3-5,8H,13H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-2-amine has a molecular weight of 239.26 g/mol, XLogP of 2.96, 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-(2-methylfuran-3-yl)sulfanylbutan-2-amine is sourced from PubChem (CID 107779846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).