[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate

C19H14FN3O3 — CID 8018359

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1F
InChIInChI=1S/C19H14FN3O3/c20-16-4-1-2-5-17(16)23(11-3-10-21)18(24)13-26-19(25)15-8-6-14(12-22)7-9-15/h1-2,4-9H,3,11,13H2
InChIKeyNKRGVWHKIAMVIX-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.80
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8018359) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID8018359
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1F
InChIInChI=1S/C19H14FN3O3/c20-16-4-1-2-5-17(16)23(11-3-10-21)18(24)13-26-19(25)15-8-6-14(12-22)7-9-15/h1-2,4-9H,3,11,13H2
InChIKeyNKRGVWHKIAMVIX-UHFFFAOYSA-N
XLogP2.80
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966211
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 35697230
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 35617640
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 46508714
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30547730
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 29199994
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate (CID 8018359) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate is N#CCCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1F.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is NKRGVWHKIAMVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c20-16-4-1-2-5-17(16)23(11-3-10-21)18(24)13-26-19(25)15-8-6-14(12-22)7-9-15/h1-2,4-9H,3,11,13H2.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 351.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8018359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).