2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H31F7N2O6 — CID 118745929

IUPAC2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCOCC2(CCCN(Cc3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2O2.2C2HF3O2/c1-23-10-8-21-9-11-24-16-19(14-21)6-3-7-22(15-19)13-17-4-2-5-18(20)12-17;2*3-2(4,5)1(6)7/h2,4-5,12H,3,6-11,13-16H2,1H3;2*(H,6,7)
InChIKeySVGQDZLJYTUOMR-UHFFFAOYSA-N
MW564.50 g/mol
LogP3.65
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745929) has the molecular formula C23H31F7N2O6 and a molecular weight of 564.50 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745929
Molecular FormulaC23H31F7N2O6
Molecular Weight564.50 g/mol
Exact Mass564.21
IUPAC Name2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCOCC2(CCCN(Cc3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2O2.2C2HF3O2/c1-23-10-8-21-9-11-24-16-19(14-21)6-3-7-22(15-19)13-17-4-2-5-18(20)12-17;2*3-2(4,5)1(6)7/h2,4-5,12H,3,6-11,13-16H2,1H3;2*(H,6,7)
InChIKeySVGQDZLJYTUOMR-UHFFFAOYSA-N
XLogP3.65
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 118745930
((3S*,5R*)-1-(3,4-difluorobenzyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol
CID 72855932
(11-Ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 118742410
4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743605
(2-Fluorophenyl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745322
2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745938
[11-[2-(Dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746081
8-(Cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746583
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-[(3-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746845
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118745929) is 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCOCC2(CCCN(Cc3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SVGQDZLJYTUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O2.2C2HF3O2/c1-23-10-8-21-9-11-24-16-19(14-21)6-3-7-22(15-19)13-17-4-2-5-18(20)12-17;2*3-2(4,5)1(6)7/h2,4-5,12H,3,6-11,13-16H2,1H3;2*(H,6,7).
What are the key properties of 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).