4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine

C8H16F3NO3S — CID 64697251

IUPAC4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine
SMILESCOCCCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-15-5-2-6-16(13,14)7(3-4-12)8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyRQRLVWYVVHDIEA-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.72
Rot. Bonds7

About 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine

4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine (PubChem CID 64697251) has the molecular formula C8H16F3NO3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine
PubChem CID64697251
Molecular FormulaC8H16F3NO3S
Molecular Weight263.28 g/mol
Exact Mass263.08
IUPAC Name4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine
SMILESCOCCCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-15-5-2-6-16(13,14)7(3-4-12)8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyRQRLVWYVVHDIEA-UHFFFAOYSA-N
XLogP0.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine (CID 64697251) is 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine is COCCCS(=O)(=O)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine?
The InChIKey is RQRLVWYVVHDIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO3S/c1-15-5-2-6-16(13,14)7(3-4-12)8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine?
4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine has a molecular weight of 263.28 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methoxypropylsulfonyl)butan-1-amine is sourced from PubChem (CID 64697251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).