[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid

C9H11BFNO3 — CID 57497293

IUPAC[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
SMILESCCNC(=O)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C9H11BFNO3/c1-2-12-9(13)6-3-4-7(10(14)15)8(11)5-6/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKeyRVPOYQNEOOWSAW-UHFFFAOYSA-N
MW211.00 g/mol
LogP-0.74
Rot. Bonds3

About [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid

[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid (PubChem CID 57497293) has the molecular formula C9H11BFNO3 and a molecular weight of 211.00 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
PubChem CID57497293
Molecular FormulaC9H11BFNO3
Molecular Weight211.00 g/mol
Exact Mass211.08
IUPAC Name[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
SMILESCCNC(=O)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C9H11BFNO3/c1-2-12-9(13)6-3-4-7(10(14)15)8(11)5-6/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKeyRVPOYQNEOOWSAW-UHFFFAOYSA-N
XLogP-0.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.00
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid
CID 142587652
N-ethyl-4-fluoro-3-hydroxybenzamide
CID 130057561
4-(aminomethyl)-N-ethyl-3-fluorobenzamide;hydrochloride
CID 118377100
3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid
CID 174075137
2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 156876052
[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid
CID 172746463
[3-(ethylcarbamoyl)phenyl]boronic acid
CID 3607123
N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
N-ethyl-3-fluoro-4-piperidin-4-ylbenzamide
CID 169452670
ethane;N-ethyl-3-methylbenzamide;1-fluoro-3-methylbenzene
CID 142892736
N-ethyl-3-methyl-4-pyrrolidin-1-ylbenzamide
CID 168512289
N-[2-(ethylamino)ethyl]-3-fluoro-4-iodobenzamide
CID 119508880

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid?
The IUPAC name of [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid (CID 57497293) is [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid is CCNC(=O)c1ccc(B(O)O)c(F)c1.
What is the InChIKey of [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid?
The InChIKey is RVPOYQNEOOWSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BFNO3/c1-2-12-9(13)6-3-4-7(10(14)15)8(11)5-6/h3-5,14-15H,2H2,1H3,(H,12,13).
What are the key properties of [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid?
[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid has a molecular weight of 211.00 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid is sourced from PubChem (CID 57497293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).