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

C14H24F3NOS — CID 79954930

IUPAC4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24F3NOS/c1-18-12(2-4-14(15,16)17)11-3-7-19-13(10-11)5-8-20-9-6-13/h11-12,18H,2-10H2,1H3
InChIKeyIABNWTDJQKSUFJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.61
Rot. Bonds4

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

4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 79954930) has the molecular formula C14H24F3NOS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID79954930
Molecular FormulaC14H24F3NOS
Molecular Weight311.41 g/mol
Exact Mass311.15
IUPAC Name4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24F3NOS/c1-18-12(2-4-14(15,16)17)11-3-7-19-13(10-11)5-8-20-9-6-13/h11-12,18H,2-10H2,1H3
InChIKeyIABNWTDJQKSUFJ-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

3-methoxy-N,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
CID 103028621
3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 103028625
3-Methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 103028626
N-ethyl-3-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 103028627
N-(2,2,2-trifluoroethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897878
N-(2,2,2-trifluoroethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898037
N-(3,3,3-trifluoropropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903035
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903354
N-(3,3,3-trifluoropropyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79904037
3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylpropan-1-amine
CID 79908395
3,3,3-trifluoro-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
CID 79914073
3,3,3-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914175

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 79954930) is 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CNC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is IABNWTDJQKSUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NOS/c1-18-12(2-4-14(15,16)17)11-3-7-19-13(10-11)5-8-20-9-6-13/h11-12,18H,2-10H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 311.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 79954930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).