2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

C15H28FNOS — CID 112566648

IUPAC2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCC(C)(C)C(F)(CN)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H28FNOS/c1-13(2,3)15(16,11-17)12-4-7-18-14(10-12)5-8-19-9-6-14/h12H,4-11,17H2,1-3H3
InChIKeyNPYHUKUHGLKBOC-UHFFFAOYSA-N
MW289.46 g/mol
LogP3.39
Rot. Bonds2

About 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 112566648) has the molecular formula C15H28FNOS and a molecular weight of 289.46 g/mol. Its IUPAC name is 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID112566648
Molecular FormulaC15H28FNOS
Molecular Weight289.46 g/mol
Exact Mass289.19
IUPAC Name2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCC(C)(C)C(F)(CN)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H28FNOS/c1-13(2,3)15(16,11-17)12-4-7-18-14(10-12)5-8-19-9-6-14/h12H,4-11,17H2,1-3H3
InChIKeyNPYHUKUHGLKBOC-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 112566648) is 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CC(C)(C)C(F)(CN)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is NPYHUKUHGLKBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FNOS/c1-13(2,3)15(16,11-17)12-4-7-18-14(10-12)5-8-19-9-6-14/h12H,4-11,17H2,1-3H3.
What are the key properties of 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,3-dimethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 112566648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).