2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine

C22H31ClF2N2O2 — CID 142984555

IUPAC2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine
SMILESCC.CCC(C)CONC.Cc1ccc(Nc2c(C=O)ccc(F)c2F)c(Cl)c1
InChIInChI=1S/C14H10ClF2NO.C6H15NO.C2H6/c1-8-2-5-12(10(15)6-8)18-14-9(7-19)3-4-11(16)13(14)17;1-4-6(2)5-8-7-3;1-2/h2-7,18H,1H3;6-7H,4-5H2,1-3H3;1-2H3
InChIKeyOVCCNNJDNORTGX-UHFFFAOYSA-N
MW428.95 g/mol
LogP6.69
Rot. Bonds7

About 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine

2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine (PubChem CID 142984555) has the molecular formula C22H31ClF2N2O2 and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine
PubChem CID142984555
Molecular FormulaC22H31ClF2N2O2
Molecular Weight428.95 g/mol
Exact Mass428.20
IUPAC Name2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine
SMILESCC.CCC(C)CONC.Cc1ccc(Nc2c(C=O)ccc(F)c2F)c(Cl)c1
InChIInChI=1S/C14H10ClF2NO.C6H15NO.C2H6/c1-8-2-5-12(10(15)6-8)18-14-9(7-19)3-4-11(16)13(14)17;1-4-6(2)5-8-7-3;1-2/h2-7,18H,1H3;6-7H,4-5H2,1-3H3;1-2H3
InChIKeyOVCCNNJDNORTGX-UHFFFAOYSA-N
XLogP6.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.95
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide
CID 143014342
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine
CID 166162308
2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline
CID 116500841
5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552626
ethane;2-fluoro-5-methylbenzaldehyde
CID 144639073
ethane;6-ethyl-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;methanamine;pentane
CID 143879990
N-butan-2-yl-2-chloro-4-methylaniline
CID 43122565
N-(2,3-difluoro-6-formylphenyl)-4-methylbenzenesulfonamide
CID 169373047
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde
CID 143173046

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine?
The IUPAC name of 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine (CID 142984555) is 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine.
What is the SMILES notation for 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine?
The canonical SMILES for 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine is CC.CCC(C)CONC.Cc1ccc(Nc2c(C=O)ccc(F)c2F)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine?
The InChIKey is OVCCNNJDNORTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO.C6H15NO.C2H6/c1-8-2-5-12(10(15)6-8)18-14-9(7-19)3-4-11(16)13(14)17;1-4-6(2)5-8-7-3;1-2/h2-7,18H,1H3;6-7H,4-5H2,1-3H3;1-2H3.
What are the key properties of 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine?
2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine has a molecular weight of 428.95 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine is sourced from PubChem (CID 142984555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).