3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine

C25H36F3N3O2 — CID 166162308

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine
SMILESC1CCNCC1.CC.CN1CC(O)C1.Cc1ccc(Nc2c(C=O)ccc(F)c2F)c(F)c1
InChIInChI=1S/C14H10F3NO.C5H11N.C4H9NO.C2H6/c1-8-2-5-12(11(16)6-8)18-14-9(7-19)3-4-10(15)13(14)17;1-2-4-6-5-3-1;1-5-2-4(6)3-5;1-2/h2-7,18H,1H3;6H,1-5H2;4,6H,2-3H2,1H3;1-2H3
InChIKeyLFXWMJKCFTVYHX-UHFFFAOYSA-N
MW467.58 g/mol
LogP5.05
Rot. Bonds3

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine

3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine (PubChem CID 166162308) has the molecular formula C25H36F3N3O2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine
PubChem CID166162308
Molecular FormulaC25H36F3N3O2
Molecular Weight467.58 g/mol
Exact Mass467.28
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine
SMILESC1CCNCC1.CC.CN1CC(O)C1.Cc1ccc(Nc2c(C=O)ccc(F)c2F)c(F)c1
InChIInChI=1S/C14H10F3NO.C5H11N.C4H9NO.C2H6/c1-8-2-5-12(11(16)6-8)18-14-9(7-19)3-4-10(15)13(14)17;1-2-4-6-5-3-1;1-5-2-4(6)3-5;1-2/h2-7,18H,1H3;6H,1-5H2;4,6H,2-3H2,1H3;1-2H3
InChIKeyLFXWMJKCFTVYHX-UHFFFAOYSA-N
XLogP5.05
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azepane;2,4-difluorobenzaldehyde;ethane
CID 143845401
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
ethane;6-ethyl-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;methanamine;pentane
CID 143879990
6-(2-cyclopenta-1,3-dien-1-ylhydrazinyl)-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;ethane
CID 143879920
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
2-(2-chloro-4-methylanilino)-3,4-difluorobenzaldehyde;ethane;N-(2-methylbutoxy)methanamine
CID 142984555
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine
CID 143442212
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072
5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde
CID 143173046
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 143702146

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine (CID 166162308) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine is C1CCNCC1.CC.CN1CC(O)C1.Cc1ccc(Nc2c(C=O)ccc(F)c2F)c(F)c1.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine?
The InChIKey is LFXWMJKCFTVYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO.C5H11N.C4H9NO.C2H6/c1-8-2-5-12(11(16)6-8)18-14-9(7-19)3-4-10(15)13(14)17;1-2-4-6-5-3-1;1-5-2-4(6)3-5;1-2/h2-7,18H,1H3;6H,1-5H2;4,6H,2-3H2,1H3;1-2H3.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine?
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine has a molecular weight of 467.58 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde;ethane;1-methylazetidin-3-ol;piperidine is sourced from PubChem (CID 166162308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).