4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine

C7H14F3NOS — CID 103088300

IUPAC4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCSCCCCNOCC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c1-13-5-3-2-4-11-12-6-7(8,9)10/h11H,2-6H2,1H3
InChIKeyKZFKDFOPPAMNIL-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.21
Rot. Bonds7

About 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine

4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 103088300) has the molecular formula C7H14F3NOS and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID103088300
Molecular FormulaC7H14F3NOS
Molecular Weight217.26 g/mol
Exact Mass217.07
IUPAC Name4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCSCCCCNOCC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c1-13-5-3-2-4-11-12-6-7(8,9)10/h11H,2-6H2,1H3
InChIKeyKZFKDFOPPAMNIL-UHFFFAOYSA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine (CID 103088300) is 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine is CSCCCCNOCC(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is KZFKDFOPPAMNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NOS/c1-13-5-3-2-4-11-12-6-7(8,9)10/h11H,2-6H2,1H3.
What are the key properties of 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine?
4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 217.26 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 103088300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).