1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid

C20H26F4N2O3 — CID 118743522

IUPAC1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.C2HF3O2/c1-15(22)21-11-7-18(8-12-21)5-9-20(10-6-18)14-16-3-2-4-17(19)13-16;3-2(4,5)1(6)7/h2-4,13H,5-12,14H2,1H3;(H,6,7)
InChIKeyBFDKEIIXBGCSKL-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.68
Rot. Bonds2

About 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid

1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743522) has the molecular formula C20H26F4N2O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743522
Molecular FormulaC20H26F4N2O3
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.C2HF3O2/c1-15(22)21-11-7-18(8-12-21)5-9-20(10-6-18)14-16-3-2-4-17(19)13-16;3-2(4,5)1(6)7/h2-4,13H,5-12,14H2,1H3;(H,6,7)
InChIKeyBFDKEIIXBGCSKL-UHFFFAOYSA-N
XLogP3.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 97449565
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CID 155852208
8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155834191
8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155827535
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
1'-[(3-fluorophenyl)methyl]-3,7-dimethylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155844570
9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370625
2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155849197
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449081
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CID 159201320

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743522) is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BFDKEIIXBGCSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.C2HF3O2/c1-15(22)21-11-7-18(8-12-21)5-9-20(10-6-18)14-16-3-2-4-17(19)13-16;3-2(4,5)1(6)7/h2-4,13H,5-12,14H2,1H3;(H,6,7).
What are the key properties of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).