bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate

C21H24F2N2O4 — CID 67798818

IUPACbis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate
SMILESCNc1cccc(F)c1CCOC(=O)CC(=O)OCCc1c(F)cccc1NC
InChIInChI=1S/C21H24F2N2O4/c1-24-18-7-3-5-16(22)14(18)9-11-28-20(26)13-21(27)29-12-10-15-17(23)6-4-8-19(15)25-2/h3-8,24-25H,9-13H2,1-2H3
InChIKeyFSPLDVPLLPIUHJ-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.31
Rot. Bonds10

About bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate

bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate (PubChem CID 67798818) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate.

Molecular Properties

Compound Namebis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate
PubChem CID67798818
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Namebis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate
SMILESCNc1cccc(F)c1CCOC(=O)CC(=O)OCCc1c(F)cccc1NC
InChIInChI=1S/C21H24F2N2O4/c1-24-18-7-3-5-16(22)14(18)9-11-28-20(26)13-21(27)29-12-10-15-17(23)6-4-8-19(15)25-2/h3-8,24-25H,9-13H2,1-2H3
InChIKeyFSPLDVPLLPIUHJ-UHFFFAOYSA-N
XLogP3.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-6-(methylamino)phenyl]acetic acid
CID 82280939
N-amino-N-methylformamide;2-(bromomethyl)-3-fluoro-N-methylaniline
CID 144659656
acetyl 2-(2,6-difluorophenyl)acetate
CID 22626736
1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
CID 139826733
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181
3-fluoro-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144784976
2,3-difluoro-N-methylaniline
CID 50998712
(E)-N-[2-(aminomethyl)-3-fluorophenyl]but-2-enamide
CID 82507552
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 40747500
3-fluoro-1-N,2-N-dimethylbenzene-1,2-diamine
CID 69472911
methyl 2-(2-ethenyl-6-fluorophenyl)acetate
CID 149339136
1-[2-(2,6-difluorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47329826

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate?
The IUPAC name of bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate (CID 67798818) is bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate.
What is the SMILES notation for bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate?
The canonical SMILES for bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate is CNc1cccc(F)c1CCOC(=O)CC(=O)OCCc1c(F)cccc1NC.
What is the InChIKey of bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate?
The InChIKey is FSPLDVPLLPIUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-24-18-7-3-5-16(22)14(18)9-11-28-20(26)13-21(27)29-12-10-15-17(23)6-4-8-19(15)25-2/h3-8,24-25H,9-13H2,1-2H3.
What are the key properties of bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate?
bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate has a molecular weight of 406.43 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-fluoro-6-(methylamino)phenyl]ethyl] propanedioate is sourced from PubChem (CID 67798818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).