3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine

C8H16F3NOS — CID 81328732

IUPAC3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine
SMILESCCC(C)S(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-3-6(2)14(13)7(4-5-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyCPLLNDGQHMHRNH-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.81
Rot. Bonds5

About 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine

3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine (PubChem CID 81328732) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine
PubChem CID81328732
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine
SMILESCCC(C)S(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-3-6(2)14(13)7(4-5-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyCPLLNDGQHMHRNH-UHFFFAOYSA-N
XLogP1.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine (CID 81328732) is 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine is CCC(C)S(=O)C(CCN)C(F)(F)F.
What is the InChIKey of 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is CPLLNDGQHMHRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-3-6(2)14(13)7(4-5-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3.
What are the key properties of 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine?
3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 231.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfinyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 81328732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).