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

C15H26F3NOS — CID 79954723

IUPACN-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26F3NOS/c1-2-19-13(3-5-15(16,17)18)12-4-8-20-14(11-12)6-9-21-10-7-14/h12-13,19H,2-11H2,1H3
InChIKeyQQEXLZMCXPGGQB-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.00
Rot. Bonds5

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

N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 79954723) has the molecular formula C15H26F3NOS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID79954723
Molecular FormulaC15H26F3NOS
Molecular Weight325.44 g/mol
Exact Mass325.17
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26F3NOS/c1-2-19-13(3-5-15(16,17)18)12-4-8-20-14(11-12)6-9-21-10-7-14/h12-13,19H,2-11H2,1H3
InChIKeyQQEXLZMCXPGGQB-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 79954723) is N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CCNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is QQEXLZMCXPGGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NOS/c1-2-19-13(3-5-15(16,17)18)12-4-8-20-14(11-12)6-9-21-10-7-14/h12-13,19H,2-11H2,1H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 325.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 79954723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).