N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide

C12H13FN2O3 — CID 156702304

IUPACN-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide
SMILESCCOOCC(C#N)NC(=O)c1ccccc1F
InChIInChI=1S/C12H13FN2O3/c1-2-17-18-8-9(7-14)15-12(16)10-5-3-4-6-11(10)13/h3-6,9H,2,8H2,1H3,(H,15,16)
InChIKeyDXDRIPFNKRQTQL-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.42
Rot. Bonds6

About N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide

N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide (PubChem CID 156702304) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide
PubChem CID156702304
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC NameN-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide
SMILESCCOOCC(C#N)NC(=O)c1ccccc1F
InChIInChI=1S/C12H13FN2O3/c1-2-17-18-8-9(7-14)15-12(16)10-5-3-4-6-11(10)13/h3-6,9H,2,8H2,1H3,(H,15,16)
InChIKeyDXDRIPFNKRQTQL-UHFFFAOYSA-N
XLogP1.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
CID 156702297
3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
CID 156702235
N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294621
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
2-fluoro-N-(1-phenylbutan-2-yl)benzamide
CID 2973548
N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 127054389
N-(1-cyano-2-methoxyethyl)benzamide
CID 70426540
N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 87926831
2-fluoro-N-(1-phenoxypropan-2-yl)benzamide
CID 117061953
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
2-fluoro-N-[(2S,3S)-3-[(2-fluorobenzoyl)amino]-1,4-dihydroxybutan-2-yl]benzamide
CID 10570753
2-fluoro-N-(4-methylpentan-2-yl)benzamide
CID 3729415

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide?
The IUPAC name of N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide (CID 156702304) is N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide.
What is the SMILES notation for N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide?
The canonical SMILES for N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide is CCOOCC(C#N)NC(=O)c1ccccc1F.
What is the InChIKey of N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide?
The InChIKey is DXDRIPFNKRQTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-2-17-18-8-9(7-14)15-12(16)10-5-3-4-6-11(10)13/h3-6,9H,2,8H2,1H3,(H,15,16).
What are the key properties of N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide?
N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide has a molecular weight of 252.25 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide is sourced from PubChem (CID 156702304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).