1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C22H29F7N2O6 — CID 155837220

IUPAC1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC1COC2(COCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27FN2O2.2C2HF3O2/c1-20(2)10-16-9-18(23-12-16)13-21(7-8-22-14-18)11-15-3-5-17(19)6-4-15;2*3-2(4,5)1(6)7/h3-6,16H,7-14H2,1-2H3;2*(H,6,7)
InChIKeyJORIAAIICNSTLF-UHFFFAOYSA-N
MW550.47 g/mol
LogP3.26
Rot. Bonds4

About 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837220) has the molecular formula C22H29F7N2O6 and a molecular weight of 550.47 g/mol. Its IUPAC name is 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837220
Molecular FormulaC22H29F7N2O6
Molecular Weight550.47 g/mol
Exact Mass550.19
IUPAC Name1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC1COC2(COCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27FN2O2.2C2HF3O2/c1-20(2)10-16-9-18(23-12-16)13-21(7-8-22-14-18)11-15-3-5-17(19)6-4-15;2*3-2(4,5)1(6)7/h3-6,16H,7-14H2,1-2H3;2*(H,6,7)
InChIKeyJORIAAIICNSTLF-UHFFFAOYSA-N
XLogP3.26
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841860
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828898
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 98814650
N,N-dimethyl-1-[(3R,5R)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 97375201
N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
CID 97375228
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
CID 155857030
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869013

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CC1COC2(COCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JORIAAIICNSTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2.2C2HF3O2/c1-20(2)10-16-9-18(23-12-16)13-21(7-8-22-14-18)11-15-3-5-17(19)6-4-15;2*3-2(4,5)1(6)7/h3-6,16H,7-14H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).