2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde

C19H12Cl2F3NO2 — CID 87791790

IUPAC2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde
SMILESCc1nc2ccc(OC(F)(F)F)cc2c(-c2ccc(Cl)c(Cl)c2)c1CC=O
InChIInChI=1S/C19H12Cl2F3NO2/c1-10-13(6-7-26)18(11-2-4-15(20)16(21)8-11)14-9-12(27-19(22,23)24)3-5-17(14)25-10/h2-5,7-9H,6H2,1H3
InChIKeyDHUFJVOOZFYLPA-UHFFFAOYSA-N
MW414.21 g/mol
LogP6.16
Rot. Bonds4

About 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde

2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde (PubChem CID 87791790) has the molecular formula C19H12Cl2F3NO2 and a molecular weight of 414.21 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde
PubChem CID87791790
Molecular FormulaC19H12Cl2F3NO2
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde
SMILESCc1nc2ccc(OC(F)(F)F)cc2c(-c2ccc(Cl)c(Cl)c2)c1CC=O
InChIInChI=1S/C19H12Cl2F3NO2/c1-10-13(6-7-26)18(11-2-4-15(20)16(21)8-11)14-9-12(27-19(22,23)24)3-5-17(14)25-10/h2-5,7-9H,6H2,1H3
InChIKeyDHUFJVOOZFYLPA-UHFFFAOYSA-N
XLogP6.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one
CID 150638011
1,2-dichloro-4-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119016186
4,6-dichloro-7-methoxy-3-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-2-methylquinoline
CID 170432212
3,4-diphenyl-6-(trifluoromethoxy)quinolin-2-amine
CID 102531409
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
CID 126497873
2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one
CID 137232996
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
2-(3,4-dimethylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4223701
2-(4-ethylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4303527
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
3,4-dimethyl-8-(trifluoromethoxy)-1H-pyrrolo[3,2-c]quinoline;ethane
CID 144781134

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde (CID 87791790) is 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde is Cc1nc2ccc(OC(F)(F)F)cc2c(-c2ccc(Cl)c(Cl)c2)c1CC=O.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde?
The InChIKey is DHUFJVOOZFYLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO2/c1-10-13(6-7-26)18(11-2-4-15(20)16(21)8-11)14-9-12(27-19(22,23)24)3-5-17(14)25-10/h2-5,7-9H,6H2,1H3.
What are the key properties of 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde?
2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde has a molecular weight of 414.21 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde is sourced from PubChem (CID 87791790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).