4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine

C8H16F3NOS — CID 81328960

IUPAC4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine
SMILESCC(C)CS(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(2)5-14(13)7(3-4-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyQCDYRYXZDMJZIJ-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.67
Rot. Bonds5

About 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine

4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine (PubChem CID 81328960) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine
PubChem CID81328960
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine
SMILESCC(C)CS(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(2)5-14(13)7(3-4-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyQCDYRYXZDMJZIJ-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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-3-(2-methylpropylsulfinyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine (CID 81328960) is 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine is CC(C)CS(=O)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine?
The InChIKey is QCDYRYXZDMJZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-6(2)5-14(13)7(3-4-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine?
4,4,4-trifluoro-3-(2-methylpropylsulfinyl)butan-1-amine has a molecular weight of 231.28 g/mol, XLogP of 1.67, 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-3-(2-methylpropylsulfinyl)butan-1-amine is sourced from PubChem (CID 81328960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).