4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde

C17H19F2NO2 — CID 118186628

IUPAC4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCc1c(F)cc2c(c1F)C(=O)N(CC1CCC(C=O)CC1)C2
InChIInChI=1S/C17H19F2NO2/c1-10-14(18)6-13-8-20(17(22)15(13)16(10)19)7-11-2-4-12(9-21)5-3-11/h6,9,11-12H,2-5,7-8H2,1H3
InChIKeyKIPVFZMMIQLHRM-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.23
Rot. Bonds3

About 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde

4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde (PubChem CID 118186628) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
PubChem CID118186628
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCc1c(F)cc2c(c1F)C(=O)N(CC1CCC(C=O)CC1)C2
InChIInChI=1S/C17H19F2NO2/c1-10-14(18)6-13-8-20(17(22)15(13)16(10)19)7-11-2-4-12(9-21)5-3-11/h6,9,11-12H,2-5,7-8H2,1H3
InChIKeyKIPVFZMMIQLHRM-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-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

5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
CID 118186631
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
4-[(4-fluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118186601
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride
CID 118160960
methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
CID 118186598
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
2-(cyclopropylmethyl)-5-methyl-3H-isoindol-1-one;ethene
CID 144549653
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
CID 140780945
3-[2-(cyclopropylmethyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]benzamide
CID 67269699
2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
CID 118189423
4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde
CID 123334691
2-(cyclopropylmethyl)-6-ethenyl-3H-isoindol-1-one
CID 172876193

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde (CID 118186628) is 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde is Cc1c(F)cc2c(c1F)C(=O)N(CC1CCC(C=O)CC1)C2.
What is the InChIKey of 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde?
The InChIKey is KIPVFZMMIQLHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-10-14(18)6-13-8-20(17(22)15(13)16(10)19)7-11-2-4-12(9-21)5-3-11/h6,9,11-12H,2-5,7-8H2,1H3.
What are the key properties of 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde?
4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde has a molecular weight of 307.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 118186628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).