4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid

C12H11FN2O4 — CID 107689846

IUPAC4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
SMILESN#CCCNC(=O)COc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H11FN2O4/c13-9-6-8(12(17)18)2-3-10(9)19-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)(H,17,18)
InChIKeyBYFNLJBUXCVQNU-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.93
Rot. Bonds6

About 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid (PubChem CID 107689846) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
PubChem CID107689846
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
SMILESN#CCCNC(=O)COc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H11FN2O4/c13-9-6-8(12(17)18)2-3-10(9)19-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)(H,17,18)
InChIKeyBYFNLJBUXCVQNU-UHFFFAOYSA-N
XLogP0.93
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.93
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

3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
CID 114103613
2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107694739
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide
CID 63320403
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61321672
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid (CID 107689846) is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid is N#CCCNC(=O)COc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid?
The InChIKey is BYFNLJBUXCVQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c13-9-6-8(12(17)18)2-3-10(9)19-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid?
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid has a molecular weight of 266.23 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 107689846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).