7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C14H20F3N3O3 — CID 118744424

IUPAC7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)COC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O.C2HF3O2/c1-14-7-4-13-11(14)8-15-5-2-12(3-6-15)9-16-10-12;3-2(4,5)1(6)7/h4,7H,2-3,5-6,8-10H2,1H3;(H,6,7)
InChIKeyBNVWOUNZZSPQML-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.67
Rot. Bonds2

About 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118744424) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID118744424
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)COC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O.C2HF3O2/c1-14-7-4-13-11(14)8-15-5-2-12(3-6-15)9-16-10-12;3-2(4,5)1(6)7/h4,7H,2-3,5-6,8-10H2,1H3;(H,6,7)
InChIKeyBNVWOUNZZSPQML-UHFFFAOYSA-N
XLogP1.67
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[1-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]piperidin-4-yl]ethanol
CID 56787475
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97399390
Ethyl 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 47013972
2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742905
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742915
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742917
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate
CID 142433491
2-(3-Methoxypropyl)-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 171922942
1-(1-Methoxybutyl)imidazole;2,2,2-trifluoroacetic acid
CID 173580449
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 43414288
[1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]methanol
CID 55028950
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55166739

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 118744424) is 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)COC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is BNVWOUNZZSPQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.C2HF3O2/c1-14-7-4-13-11(14)8-15-5-2-12(3-6-15)9-16-10-12;3-2(4,5)1(6)7/h4,7H,2-3,5-6,8-10H2,1H3;(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 335.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).