N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine

C13H23F2NOS — CID 103516942

IUPACN-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
SMILESCCNC(C(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23F2NOS/c1-2-16-11(12(14)15)10-3-6-17-13(9-10)4-7-18-8-5-13/h10-12,16H,2-9H2,1H3
InChIKeyIDHIYLVUDQBJCD-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.92
Rot. Bonds4

About N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine

N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine (PubChem CID 103516942) has the molecular formula C13H23F2NOS and a molecular weight of 279.40 g/mol. Its IUPAC name is N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
PubChem CID103516942
Molecular FormulaC13H23F2NOS
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC NameN-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
SMILESCCNC(C(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23F2NOS/c1-2-16-11(12(14)15)10-3-6-17-13(9-10)4-7-18-8-5-13/h10-12,16H,2-9H2,1H3
InChIKeyIDHIYLVUDQBJCD-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
The IUPAC name of N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine (CID 103516942) is N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine.
What is the SMILES notation for N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
The canonical SMILES for N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine is CCNC(C(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
The InChIKey is IDHIYLVUDQBJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NOS/c1-2-16-11(12(14)15)10-3-6-17-13(9-10)4-7-18-8-5-13/h10-12,16H,2-9H2,1H3.
What are the key properties of N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine has a molecular weight of 279.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine is sourced from PubChem (CID 103516942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).