2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H21F4NO4 — CID 155869013

IUPAC2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CCOC2(C1)CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FNO2.C2HF3O2/c1-18-14-6-7-19-15(8-14)10-17(11-15)9-12-2-4-13(16)5-3-12;3-2(4,5)1(6)7/h2-5,14H,6-11H2,1H3;(H,6,7)
InChIKeyQAGNRKQVZVNBAN-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.84
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155869013) has the molecular formula C17H21F4NO4 and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155869013
Molecular FormulaC17H21F4NO4
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CCOC2(C1)CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FNO2.C2HF3O2/c1-18-14-6-7-19-15(8-14)10-17(11-15)9-12-2-4-13(16)5-3-12;3-2(4,5)1(6)7/h2-5,14H,6-11H2,1H3;(H,6,7)
InChIKeyQAGNRKQVZVNBAN-UHFFFAOYSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171693549
2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155840227
2-[(4-methoxyphenyl)methyl]-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834762
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155833689
(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835431
2-[(4-fluorophenyl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 131657327
2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860800
8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833679
2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171695335
2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155835158
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155869013) is 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COC1CCOC2(C1)CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is QAGNRKQVZVNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2.C2HF3O2/c1-18-14-6-7-19-15(8-14)10-17(11-15)9-12-2-4-13(16)5-3-12;3-2(4,5)1(6)7/h2-5,14H,6-11H2,1H3;(H,6,7).
What are the key properties of 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 379.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).