2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane

C30H48F3N3O — CID 143173025

IUPAC2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane
SMILESC=C(NC)c1cc(COCCN2CCCCC2)c(F)c(F)c1Nc1ccc(C)cc1F.CC.CC.CC
InChIInChI=1S/C24H30F3N3O.3C2H6/c1-16-7-8-21(20(25)13-16)29-24-19(17(2)28-3)14-18(22(26)23(24)27)15-31-12-11-30-9-5-4-6-10-30;3*1-2/h7-8,13-14,28-29H,2,4-6,9-12,15H2,1,3H3;3*1-2H3
InChIKeyWTQHSMIIZRNBIJ-UHFFFAOYSA-N
MW523.73 g/mol
LogP8.43
Rot. Bonds9

About 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane

2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane (PubChem CID 143173025) has the molecular formula C30H48F3N3O and a molecular weight of 523.73 g/mol. Its IUPAC name is 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane.

Molecular Properties

Compound Name2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane
PubChem CID143173025
Molecular FormulaC30H48F3N3O
Molecular Weight523.73 g/mol
Exact Mass523.37
IUPAC Name2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane
SMILESC=C(NC)c1cc(COCCN2CCCCC2)c(F)c(F)c1Nc1ccc(C)cc1F.CC.CC.CC
InChIInChI=1S/C24H30F3N3O.3C2H6/c1-16-7-8-21(20(25)13-16)29-24-19(17(2)28-3)14-18(22(26)23(24)27)15-31-12-11-30-9-5-4-6-10-30;3*1-2/h7-8,13-14,28-29H,2,4-6,9-12,15H2,1,3H3;3*1-2H3
InChIKeyWTQHSMIIZRNBIJ-UHFFFAOYSA-N
XLogP8.43
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143442384
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
5-(2,2-dimethylpropoxymethyl)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzaldehyde
CID 143173046
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide
CID 11519788
5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 170230658
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane
CID 143173037
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
CID 59348016
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane?
The IUPAC name of 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane (CID 143173025) is 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane.
What is the SMILES notation for 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane?
The canonical SMILES for 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane is C=C(NC)c1cc(COCCN2CCCCC2)c(F)c(F)c1Nc1ccc(C)cc1F.CC.CC.CC.
What is the InChIKey of 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane?
The InChIKey is WTQHSMIIZRNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O.3C2H6/c1-16-7-8-21(20(25)13-16)29-24-19(17(2)28-3)14-18(22(26)23(24)27)15-31-12-11-30-9-5-4-6-10-30;3*1-2/h7-8,13-14,28-29H,2,4-6,9-12,15H2,1,3H3;3*1-2H3.
What are the key properties of 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane?
2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane has a molecular weight of 523.73 g/mol, XLogP of 8.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(2-fluoro-4-methylphenyl)-6-[1-(methylamino)ethenyl]-4-(2-piperidin-1-ylethoxymethyl)aniline;ethane is sourced from PubChem (CID 143173025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).