2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine

C15H28FNOS — CID 107443614

IUPAC2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H28FNOS/c1-11(2)13(10-17)14(16)12-3-6-18-15(9-12)4-7-19-8-5-15/h11-14H,3-10,17H2,1-2H3
InChIKeyZZZDDEBCBWCCSP-UHFFFAOYSA-N
MW289.46 g/mol
LogP3.25
Rot. Bonds4

About 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine

2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine (PubChem CID 107443614) has the molecular formula C15H28FNOS and a molecular weight of 289.46 g/mol. Its IUPAC name is 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine
PubChem CID107443614
Molecular FormulaC15H28FNOS
Molecular Weight289.46 g/mol
Exact Mass289.19
IUPAC Name2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H28FNOS/c1-11(2)13(10-17)14(16)12-3-6-18-15(9-12)4-7-19-8-5-15/h11-14H,3-10,17H2,1-2H3
InChIKeyZZZDDEBCBWCCSP-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine (CID 107443614) is 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine is CC(C)C(CN)C(F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine?
The InChIKey is ZZZDDEBCBWCCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FNOS/c1-11(2)13(10-17)14(16)12-3-6-18-15(9-12)4-7-19-8-5-15/h11-14H,3-10,17H2,1-2H3.
What are the key properties of 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine?
2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).