6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde

C16H16F3NO — CID 168874899

IUPAC6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde
SMILESCc1c(C2=CC3(CC2)CN(C=O)C3)cccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO/c1-11-13(3-2-4-14(11)16(17,18)19)12-5-6-15(7-12)8-20(9-15)10-21/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyMYGZXZVTKIBXEI-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.65
Rot. Bonds2

About 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde

6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde (PubChem CID 168874899) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde
PubChem CID168874899
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde
SMILESCc1c(C2=CC3(CC2)CN(C=O)C3)cccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO/c1-11-13(3-2-4-14(11)16(17,18)19)12-5-6-15(7-12)8-20(9-15)10-21/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyMYGZXZVTKIBXEI-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-trifluoromethyl-7-(N-ethyl-N-formylamino)-6,7,8,9-tetrahydro-[5H]-benzocycloheptene
CID 14502065
1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 58525180
Tert-butyl 3-[2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azetidine-1-carboxylate
CID 71260750
3-(2,6-Difluorophenyl)-3-methylazetidine-1-carbaldehyde
CID 141075147
3-(2-Fluorophenyl)-3-methylazetidine-1-carbaldehyde
CID 141075151
2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide
CID 143491217
3-Fluoro-3-phenylazetidine-1-carbaldehyde
CID 145287371
3-[2-[4-Methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
CID 146380627
N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide
CID 155062255
3-[4-(Trifluoromethyl)phenyl]azetidine-1-carbaldehyde
CID 157894657
1-(7-Benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone
CID 164710157
Tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate
CID 164710227

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde?
The IUPAC name of 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde (CID 168874899) is 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde.
What is the SMILES notation for 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde?
The canonical SMILES for 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde is Cc1c(C2=CC3(CC2)CN(C=O)C3)cccc1C(F)(F)F.
What is the InChIKey of 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde?
The InChIKey is MYGZXZVTKIBXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-11-13(3-2-4-14(11)16(17,18)19)12-5-6-15(7-12)8-20(9-15)10-21/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde?
6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde has a molecular weight of 295.30 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-ene-2-carbaldehyde is sourced from PubChem (CID 168874899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).