[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate

C21H15F2NO3 — CID 8879154

IUPAC[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
SMILESO=C(NCc1ccccc1)c1cccc(OC(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C21H15F2NO3/c22-17-9-16(10-18(23)12-17)21(26)27-19-8-4-7-15(11-19)20(25)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,24,25)
InChIKeyBBXFAXUMFVCDKD-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.11
Rot. Bonds5

About [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate

[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate (PubChem CID 8879154) has the molecular formula C21H15F2NO3 and a molecular weight of 367.35 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
PubChem CID8879154
Molecular FormulaC21H15F2NO3
Molecular Weight367.35 g/mol
Exact Mass367.10
IUPAC Name[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
SMILESO=C(NCc1ccccc1)c1cccc(OC(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C21H15F2NO3/c22-17-9-16(10-18(23)12-17)21(26)27-19-8-4-7-15(11-19)20(25)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,24,25)
InChIKeyBBXFAXUMFVCDKD-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
CID 55342775
[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
N-benzyl-3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 9253229
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
[3-(benzylcarbamoyl)phenyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55343003
[3-(benzylcarbamoyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 8879306
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
N-[[4-(aminomethyl)phenyl]methyl]-3-fluorobenzamide
CID 54936495
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
N-benzyl-3,4-difluorobenzamide
CID 1294460

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate (CID 8879154) is [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate is O=C(NCc1ccccc1)c1cccc(OC(=O)c2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate?
The InChIKey is BBXFAXUMFVCDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3/c22-17-9-16(10-18(23)12-17)21(26)27-19-8-4-7-15(11-19)20(25)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,24,25).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate?
[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate has a molecular weight of 367.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate is sourced from PubChem (CID 8879154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).