4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde

C19H15F2NO2 — CID 142967265

IUPAC4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde
SMILESCC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(C=O)cc3)cc12
InChIInChI=1S/C19H15F2NO2/c1-19(20,21)16-10-18(24)22-17-7-6-14(9-15(16)17)8-12-2-4-13(11-23)5-3-12/h2-7,9-11H,8H2,1H3,(H,22,24)
InChIKeyRYBABGLMWOGAGL-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.04
Rot. Bonds4

About 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde

4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde (PubChem CID 142967265) has the molecular formula C19H15F2NO2 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde
PubChem CID142967265
Molecular FormulaC19H15F2NO2
Molecular Weight327.33 g/mol
Exact Mass327.11
IUPAC Name4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde
SMILESCC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(C=O)cc3)cc12
InChIInChI=1S/C19H15F2NO2/c1-19(20,21)16-10-18(24)22-17-7-6-14(9-15(16)17)8-12-2-4-13(11-23)5-3-12/h2-7,9-11H,8H2,1H3,(H,22,24)
InChIKeyRYBABGLMWOGAGL-UHFFFAOYSA-N
XLogP4.04
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one
CID 142967240
4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide
CID 142967295
6-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 10072453
N-(4-chlorophenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11397762
N-(3-methylsulfanylphenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11318086
4-hydroxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one
CID 157261147
N-(2,3-dihydro-1H-inden-5-yl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11477520
formaldehyde;N'-methyl-N'-[(3Z,5Z)-nona-3,5,8-trienyl]propane-1,3-diamine;6-[(4-methylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 142967233
6-pent-2-en-2-yl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 90954001
6-amino-4-(trifluoromethyl)-1H-quinolin-2-one;ethane
CID 142046924
6-(4-tert-butylphenyl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279021
ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate
CID 21028283

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde (CID 142967265) is 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde is CC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(C=O)cc3)cc12.
What is the InChIKey of 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde?
The InChIKey is RYBABGLMWOGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO2/c1-19(20,21)16-10-18(24)22-17-7-6-14(9-15(16)17)8-12-2-4-13(11-23)5-3-12/h2-7,9-11H,8H2,1H3,(H,22,24).
What are the key properties of 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde?
4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde has a molecular weight of 327.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde is sourced from PubChem (CID 142967265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).