(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate

C17H13FN2O3 — CID 17406508

IUPAC(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C17H13FN2O3/c1-11(21)20-15-4-2-3-13(8-15)17(22)23-10-14-7-12(9-19)5-6-16(14)18/h2-8H,10H2,1H3,(H,20,21)
InChIKeyMJQAKEAQQWZLLE-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.01
Rot. Bonds4

About (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate

(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate (PubChem CID 17406508) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate
PubChem CID17406508
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C17H13FN2O3/c1-11(21)20-15-4-2-3-13(8-15)17(22)23-10-14-7-12(9-19)5-6-16(14)18/h2-8H,10H2,1H3,(H,20,21)
InChIKeyMJQAKEAQQWZLLE-UHFFFAOYSA-N
XLogP3.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl 3-cyanobenzoate
CID 2626137
(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate
CID 37136114
(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 55475194
ethyl 3-acetamidobenzoate
CID 700589
(3-acetamidophenyl) 3-cyanobenzoate
CID 8874059
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117
3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 37135950
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
(3-methyl-1,2-oxazol-5-yl)methyl 3-acetamidobenzoate
CID 18099607
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate (CID 17406508) is (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2cc(C#N)ccc2F)c1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate?
The InChIKey is MJQAKEAQQWZLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-11(21)20-15-4-2-3-13(8-15)17(22)23-10-14-7-12(9-19)5-6-16(14)18/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate?
(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate has a molecular weight of 312.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 17406508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).