N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine

C16H22FNO2 — CID 75471494

IUPACN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESCC(NCC1COC2(CCCC2)O1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-12(13-5-4-6-14(17)9-13)18-10-15-11-19-16(20-15)7-2-3-8-16/h4-6,9,12,15,18H,2-3,7-8,10-11H2,1H3
InChIKeyJSQPDEFUONEKJH-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.16
Rot. Bonds4

About N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine

N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine (PubChem CID 75471494) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
PubChem CID75471494
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESCC(NCC1COC2(CCCC2)O1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-12(13-5-4-6-14(17)9-13)18-10-15-11-19-16(20-15)7-2-3-8-16/h4-6,9,12,15,18H,2-3,7-8,10-11H2,1H3
InChIKeyJSQPDEFUONEKJH-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine (CID 75471494) is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine is CC(NCC1COC2(CCCC2)O1)c1cccc(F)c1.
What is the InChIKey of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The InChIKey is JSQPDEFUONEKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12(13-5-4-6-14(17)9-13)18-10-15-11-19-16(20-15)7-2-3-8-16/h4-6,9,12,15,18H,2-3,7-8,10-11H2,1H3.
What are the key properties of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine?
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine has a molecular weight of 279.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 75471494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).