2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine

C16H22FNO3 — CID 105017002

IUPAC2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)C2CCOC3(CCOC3)C2)ccc1F
InChIInChI=1S/C16H22FNO3/c1-19-14-8-11(2-3-13(14)17)15(18)12-4-6-21-16(9-12)5-7-20-10-16/h2-3,8,12,15H,4-7,9-10,18H2,1H3
InChIKeyILSNKKIXEAOJNE-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.42
Rot. Bonds3

About 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine

2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine (PubChem CID 105017002) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine
PubChem CID105017002
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)C2CCOC3(CCOC3)C2)ccc1F
InChIInChI=1S/C16H22FNO3/c1-19-14-8-11(2-3-13(14)17)15(18)12-4-6-21-16(9-12)5-7-20-10-16/h2-3,8,12,15H,4-7,9-10,18H2,1H3
InChIKeyILSNKKIXEAOJNE-UHFFFAOYSA-N
XLogP2.42
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79906909
(3-methoxy-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010165
2,6-dioxaspiro[4.5]decan-9-yl-(2,4,6-trifluorophenyl)methanamine
CID 105017180
(2,6-dimethyl-4-pyridinyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanamine
CID 107503040
cyclohexyl-(4-fluoro-3-methoxyphenyl)methanamine
CID 83824510
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylsulfanylphenyl)methanamine
CID 105012149
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
(3-fluoro-4-methoxyphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79907174
(5-chloro-2-methoxyphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016736
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 107994506
[(3,4-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325543

Frequently Asked Questions

What is the IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine?
The IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine (CID 105017002) is 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine.
What is the SMILES notation for 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine?
The canonical SMILES for 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine is COc1cc(C(N)C2CCOC3(CCOC3)C2)ccc1F.
What is the InChIKey of 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine?
The InChIKey is ILSNKKIXEAOJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-19-14-8-11(2-3-13(14)17)15(18)12-4-6-21-16(9-12)5-7-20-10-16/h2-3,8,12,15H,4-7,9-10,18H2,1H3.
What are the key properties of 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine?
2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine has a molecular weight of 295.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-3-methoxyphenyl)methanamine is sourced from PubChem (CID 105017002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).