N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine

C14H24F3NOS — CID 79953928

IUPACN-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C14H24F3NOS/c1-2-18-12(3-5-14(15,16)17)11-4-7-19-13(9-11)6-8-20-10-13/h11-12,18H,2-10H2,1H3
InChIKeyFXQYCOPWGBUKIL-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.61
Rot. Bonds5

About N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine

N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine (PubChem CID 79953928) has the molecular formula C14H24F3NOS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
PubChem CID79953928
Molecular FormulaC14H24F3NOS
Molecular Weight311.41 g/mol
Exact Mass311.15
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C14H24F3NOS/c1-2-18-12(3-5-14(15,16)17)11-4-7-19-13(9-11)6-8-20-10-13/h11-12,18H,2-10H2,1H3
InChIKeyFXQYCOPWGBUKIL-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.61
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-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine (CID 79953928) is N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine is CCNC(CCC(F)(F)F)C1CCOC2(CCSC2)C1.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The InChIKey is FXQYCOPWGBUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NOS/c1-2-18-12(3-5-14(15,16)17)11-4-7-19-13(9-11)6-8-20-10-13/h11-12,18H,2-10H2,1H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
N-ethyl-4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine has a molecular weight of 311.41 g/mol, XLogP of 3.61, 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-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine is sourced from PubChem (CID 79953928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).