3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal

C17H18ClF2NO2 — CID 144933012

IUPAC3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal
SMILESCCC=O.CNc1cccc(Cl)c1COc1ccc(F)cc1F
InChIInChI=1S/C14H12ClF2NO.C3H6O/c1-18-13-4-2-3-11(15)10(13)8-19-14-6-5-9(16)7-12(14)17;1-2-3-4/h2-7,18H,8H2,1H3;3H,2H2,1H3
InChIKeyLHFZLXXZAWSCLU-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.83
Rot. Bonds5

About 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal

3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal (PubChem CID 144933012) has the molecular formula C17H18ClF2NO2 and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal.

Molecular Properties

Compound Name3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal
PubChem CID144933012
Molecular FormulaC17H18ClF2NO2
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal
SMILESCCC=O.CNc1cccc(Cl)c1COc1ccc(F)cc1F
InChIInChI=1S/C14H12ClF2NO.C3H6O/c1-18-13-4-2-3-11(15)10(13)8-19-14-6-5-9(16)7-12(14)17;1-2-3-4/h2-7,18H,8H2,1H3;3H,2H2,1H3
InChIKeyLHFZLXXZAWSCLU-UHFFFAOYSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.83
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

3-chloro-2-[(4-fluoro-2-methylphenoxy)methyl]-N-methylaniline
CID 144932971
N-[3-chloro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl]propanamide
CID 129038589
3-chloro-2-[(2-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
CID 144783928
N-[[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695682
1-[2-chloro-6-[(2,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 114318794
1-[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 78906393
6-[(2,4-difluorophenoxy)methyl]-N-methylpyridin-2-amine
CID 79239177
2-[(2,6-dichlorophenyl)methoxy]-5-fluorobenzoic acid
CID 115298074
N-(2-chlorophenyl)-2-(2,4-difluorophenoxy)acetamide
CID 31854987
3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide
CID 144799641
[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]methanamine
CID 107694925
3-fluoro-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144784976

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal?
The IUPAC name of 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal (CID 144933012) is 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal.
What is the SMILES notation for 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal?
The canonical SMILES for 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal is CCC=O.CNc1cccc(Cl)c1COc1ccc(F)cc1F.
What is the InChIKey of 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal?
The InChIKey is LHFZLXXZAWSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO.C3H6O/c1-18-13-4-2-3-11(15)10(13)8-19-14-6-5-9(16)7-12(14)17;1-2-3-4/h2-7,18H,8H2,1H3;3H,2H2,1H3.
What are the key properties of 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal?
3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal has a molecular weight of 341.79 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal is sourced from PubChem (CID 144933012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).