5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde

C16H19BrF2N2O — CID 174918102

IUPAC5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)NC21CCN(CC(F)F)CC1
InChIInChI=1S/C16H19BrF2N2O/c1-10-6-11(17)7-12-15(10)13(9-22)20-16(12)2-4-21(5-3-16)8-14(18)19/h6-7,9,13-14,20H,2-5,8H2,1H3
InChIKeyDWHVJELKHGIZQX-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.16
Rot. Bonds3

About 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde

5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde (PubChem CID 174918102) has the molecular formula C16H19BrF2N2O and a molecular weight of 373.24 g/mol. Its IUPAC name is 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde
PubChem CID174918102
Molecular FormulaC16H19BrF2N2O
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)NC21CCN(CC(F)F)CC1
InChIInChI=1S/C16H19BrF2N2O/c1-10-6-11(17)7-12-15(10)13(9-22)20-16(12)2-4-21(5-3-16)8-14(18)19/h6-7,9,13-14,20H,2-5,8H2,1H3
InChIKeyDWHVJELKHGIZQX-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911541
(1R,10bS)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911543
(10bS)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 69782786
(10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 69783853
5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one
CID 129071393
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870
5-Bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539929
2-(4-Bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde
CID 87575327
2-(1,2,3,5,6,7,8,8a-Octahydroindolizin-7-ylamino)-2-(4-bromophenyl)acetaldehyde
CID 88035624
(3S)-6-bromo-2-ethyl-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 169741945
6-bromo-2-ethyl-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 169741946

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde?
The IUPAC name of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde (CID 174918102) is 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde.
What is the SMILES notation for 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde?
The canonical SMILES for 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde is Cc1cc(Br)cc2c1C(C=O)NC21CCN(CC(F)F)CC1.
What is the InChIKey of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde?
The InChIKey is DWHVJELKHGIZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N2O/c1-10-6-11(17)7-12-15(10)13(9-22)20-16(12)2-4-21(5-3-16)8-14(18)19/h6-7,9,13-14,20H,2-5,8H2,1H3.
What are the key properties of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde?
5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde has a molecular weight of 373.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde is sourced from PubChem (CID 174918102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).