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

C8H16F3NOS — CID 63857220

IUPAC4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine
SMILESCOCCCSC(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-13-5-2-6-14-7(3-4-12)8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyZCZUYWJBSLERBW-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.04
Rot. Bonds7

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

4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine (PubChem CID 63857220) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine
PubChem CID63857220
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine
SMILESCOCCCSC(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-13-5-2-6-14-7(3-4-12)8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyZCZUYWJBSLERBW-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxypropylsulfanyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine (CID 63857220) is 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine is COCCCSC(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine?
The InChIKey is ZCZUYWJBSLERBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-13-5-2-6-14-7(3-4-12)8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine?
4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-1-amine has a molecular weight of 231.28 g/mol, XLogP of 2.04, 7 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-(3-methoxypropylsulfanyl)butan-1-amine is sourced from PubChem (CID 63857220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).