3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine

C7H14F3NOS — CID 66228373

IUPAC3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCOC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c1-6(2-3-11)13-5-4-12-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyVOXRSFRBCCGZBY-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.99
Rot. Bonds6

About 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine

3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine (PubChem CID 66228373) has the molecular formula C7H14F3NOS and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine
PubChem CID66228373
Molecular FormulaC7H14F3NOS
Molecular Weight217.26 g/mol
Exact Mass217.07
IUPAC Name3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCOC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c1-6(2-3-11)13-5-4-12-7(8,9)10/h6H,2-5,11H2,1H3
InChIKeyVOXRSFRBCCGZBY-UHFFFAOYSA-N
XLogP1.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.99
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 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine?
The IUPAC name of 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine (CID 66228373) is 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine is CC(CCN)SCCOC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine?
The InChIKey is VOXRSFRBCCGZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NOS/c1-6(2-3-11)13-5-4-12-7(8,9)10/h6H,2-5,11H2,1H3.
What are the key properties of 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine?
3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine has a molecular weight of 217.26 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)ethylsulfanyl]butan-1-amine is sourced from PubChem (CID 66228373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).