5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde

C20H22F3NO2 — CID 143173046

IUPAC5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde
SMILESCc1ccc(Nc2c(C=O)cc(COCC(C)(C)C)c(F)c2F)c(F)c1
InChIInChI=1S/C20H22F3NO2/c1-12-5-6-16(15(21)7-12)24-19-13(9-25)8-14(17(22)18(19)23)10-26-11-20(2,3)4/h5-9,24H,10-11H2,1-4H3
InChIKeyGLUNBDDRWROLOB-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.53
Rot. Bonds6

About 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde

5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde (PubChem CID 143173046) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde.

Molecular Properties

Compound Name5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde
PubChem CID143173046
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde
SMILESCc1ccc(Nc2c(C=O)cc(COCC(C)(C)C)c(F)c2F)c(F)c1
InChIInChI=1S/C20H22F3NO2/c1-12-5-6-16(15(21)7-12)24-19-13(9-25)8-14(17(22)18(19)23)10-26-11-20(2,3)4/h5-9,24H,10-11H2,1-4H3
InChIKeyGLUNBDDRWROLOB-UHFFFAOYSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide
CID 143019238
2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane
CID 143173025
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine
CID 166162308
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
ethane;6-ethyl-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;methanamine;pentane
CID 143879990
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde
CID 175540673
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde?
The IUPAC name of 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde (CID 143173046) is 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde.
What is the SMILES notation for 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde?
The canonical SMILES for 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde is Cc1ccc(Nc2c(C=O)cc(COCC(C)(C)C)c(F)c2F)c(F)c1.
What is the InChIKey of 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde?
The InChIKey is GLUNBDDRWROLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-12-5-6-16(15(21)7-12)24-19-13(9-25)8-14(17(22)18(19)23)10-26-11-20(2,3)4/h5-9,24H,10-11H2,1-4H3.
What are the key properties of 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde?
5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde has a molecular weight of 365.40 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde is sourced from PubChem (CID 143173046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).