ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate

C22H18F4N2O3 — CID 91109085

IUPACethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1c(N)ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C22H18F4N2O3/c1-2-31-19(29)11-14-17(27)9-10-18(20(14)24)28-21(30)22(25,26)15-7-8-16(23)13-6-4-3-5-12(13)15/h3-10H,2,11,27H2,1H3,(H,28,30)
InChIKeyDJQOVXIGWQVSAK-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.54
Rot. Bonds6

About ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate

ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate (PubChem CID 91109085) has the molecular formula C22H18F4N2O3 and a molecular weight of 434.39 g/mol. Its IUPAC name is ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate
PubChem CID91109085
Molecular FormulaC22H18F4N2O3
Molecular Weight434.39 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1c(N)ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C22H18F4N2O3/c1-2-31-19(29)11-14-17(27)9-10-18(20(14)24)28-21(30)22(25,26)15-7-8-16(23)13-6-4-3-5-12(13)15/h3-10H,2,11,27H2,1H3,(H,28,30)
InChIKeyDJQOVXIGWQVSAK-UHFFFAOYSA-N
XLogP4.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742
ethyl 2-(6-amino-2,3-dibromophenyl)acetate
CID 171010935
ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate
CID 134633676
ethyl 2-[4-amino-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098143
ethyl 2-(2,3-diamino-4-fluorophenyl)acetate
CID 171024930
ethyl 2-[4-(2-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophen-3-yl]acetate
CID 143238463
ethyl N-(4-tert-butyl-2-fluoro-3-methylphenyl)carbamate
CID 23069482
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 2-(2-amino-6-bromo-3-fluorophenyl)acetate
CID 171019947
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 2-[4-amino-3-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171011130
ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline
CID 158628580

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate (CID 91109085) is ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate is CCOC(=O)Cc1c(N)ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c1F.
What is the InChIKey of ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate?
The InChIKey is DJQOVXIGWQVSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O3/c1-2-31-19(29)11-14-17(27)9-10-18(20(14)24)28-21(30)22(25,26)15-7-8-16(23)13-6-4-3-5-12(13)15/h3-10H,2,11,27H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate?
ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate has a molecular weight of 434.39 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)acetyl]amino]-2-fluorophenyl]acetate is sourced from PubChem (CID 91109085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).