7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde

C17H20F3NO2 — CID 169002471

IUPAC7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde
SMILESCc1cc(OC2CCC3(CC2)CN(C=O)C3)ccc1C(F)(F)F
InChIInChI=1S/C17H20F3NO2/c1-12-8-14(2-3-15(12)17(18,19)20)23-13-4-6-16(7-5-13)9-21(10-16)11-22/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyMBIWXAVHKTVGCJ-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.79
Rot. Bonds3

About 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde

7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde (PubChem CID 169002471) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde.

Molecular Properties

Compound Name7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde
PubChem CID169002471
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde
SMILESCc1cc(OC2CCC3(CC2)CN(C=O)C3)ccc1C(F)(F)F
InChIInChI=1S/C17H20F3NO2/c1-12-8-14(2-3-15(12)17(18,19)20)23-13-4-6-16(7-5-13)9-21(10-16)11-22/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyMBIWXAVHKTVGCJ-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde
CID 169002439
7-(1-methylpyrazolo[5,4-b]pyridin-6-yl)oxy-2-azaspiro[3.5]nonane-2-carbaldehyde
CID 168874889
(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
CID 164710268
(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
CID 164710339
[7-[[3,6-dimethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 164710187
5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde
CID 145137130
2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carbaldehyde
CID 169002510
6-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.4]octane-2-carbaldehyde
CID 169002396
4-(4-fluoro-3-methylphenoxy)-1-methylpiperidine
CID 90260319
6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde
CID 168874899
4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbaldehyde
CID 175551989
N-[3-methyl-4-(trifluoromethyl)phenyl]formamide
CID 142387877

Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde?
The IUPAC name of 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde (CID 169002471) is 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde.
What is the SMILES notation for 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde?
The canonical SMILES for 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde is Cc1cc(OC2CCC3(CC2)CN(C=O)C3)ccc1C(F)(F)F.
What is the InChIKey of 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde?
The InChIKey is MBIWXAVHKTVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-12-8-14(2-3-15(12)17(18,19)20)23-13-4-6-16(7-5-13)9-21(10-16)11-22/h2-3,8,11,13H,4-7,9-10H2,1H3.
What are the key properties of 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde?
7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde has a molecular weight of 327.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonane-2-carbaldehyde is sourced from PubChem (CID 169002471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).