4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

C13H22F3NOS — CID 79953438

IUPAC4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22F3NOS/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10-11H,1-9,17H2
InChIKeyRBWGLBPXHCEQEL-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.35
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 79953438) has the molecular formula C13H22F3NOS and a molecular weight of 297.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID79953438
Molecular FormulaC13H22F3NOS
Molecular Weight297.39 g/mol
Exact Mass297.14
IUPAC Name4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22F3NOS/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10-11H,1-9,17H2
InChIKeyRBWGLBPXHCEQEL-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.35
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-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 79953438) is 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is NC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is RBWGLBPXHCEQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NOS/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10-11H,1-9,17H2.
What are the key properties of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 297.39 g/mol, XLogP of 3.35, 3 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-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 79953438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).