4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine

C11H20F3NOS — CID 79963167

IUPAC4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CSCCO1
InChIInChI=1S/C11H20F3NOS/c1-2-5-15-9(3-4-11(12,13)14)10-8-17-7-6-16-10/h9-10,15H,2-8H2,1H3
InChIKeyCNCXKIKKAKKCIZ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.83
Rot. Bonds6

About 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine

4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine (PubChem CID 79963167) has the molecular formula C11H20F3NOS and a molecular weight of 271.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine
PubChem CID79963167
Molecular FormulaC11H20F3NOS
Molecular Weight271.35 g/mol
Exact Mass271.12
IUPAC Name4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CSCCO1
InChIInChI=1S/C11H20F3NOS/c1-2-5-15-9(3-4-11(12,13)14)10-8-17-7-6-16-10/h9-10,15H,2-8H2,1H3
InChIKeyCNCXKIKKAKKCIZ-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine (CID 79963167) is 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1CSCCO1.
What is the InChIKey of 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine?
The InChIKey is CNCXKIKKAKKCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NOS/c1-2-5-15-9(3-4-11(12,13)14)10-8-17-7-6-16-10/h9-10,15H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine?
4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine has a molecular weight of 271.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1,4-oxathian-2-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 79963167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).