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

C19H24F4N2O3 — CID 155851704

IUPAC(2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(C(=O)c3ccccc3F)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O.C2HF3O2/c1-19-11-8-17(9-12-19)7-4-10-20(13-17)16(21)14-5-2-3-6-15(14)18;3-2(4,5)1(6)7/h2-3,5-6H,4,7-13H2,1H3;(H,6,7)
InChIKeyLYLLYAYYJQIFNE-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.41
Rot. Bonds1

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

(2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155851704) has the molecular formula C19H24F4N2O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155851704
Molecular FormulaC19H24F4N2O3
Molecular Weight404.40 g/mol
Exact Mass404.17
IUPAC Name(2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(C(=O)c3ccccc3F)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O.C2HF3O2/c1-19-11-8-17(9-12-19)7-4-10-20(13-17)16(21)14-5-2-3-6-15(14)18;3-2(4,5)1(6)7/h2-3,5-6H,4,7-13H2,1H3;(H,6,7)
InChIKeyLYLLYAYYJQIFNE-UHFFFAOYSA-N
XLogP3.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5S)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 95043098
1-methyl-3-(9-methyl-2,9-diazaspiro[5.5]undecane-2-carbonyl)pyridin-2-one
CID 155874685
(2-bromophenyl)-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 112534290
2,7-diazaspiro[4.4]nonan-2-yl-(2-fluorophenyl)methanone
CID 82038235
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-(2-fluorophenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 112534302
(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(5-methylfuran-2-yl)methanone
CID 155876019
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-[2-(2-pyrrol-1-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97407738
[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(2-fluorophenyl)methanone
CID 131661872
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838373

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155851704) is (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCC2(CCCN(C(=O)c3ccccc3F)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LYLLYAYYJQIFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O.C2HF3O2/c1-19-11-8-17(9-12-19)7-4-10-20(13-17)16(21)14-5-2-3-6-15(14)18;3-2(4,5)1(6)7/h2-3,5-6H,4,7-13H2,1H3;(H,6,7).
What are the key properties of (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
(2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.40 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).