(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate

C16H14ClFN2O3 — CID 136516548

IUPAC(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate
SMILESCN(C)C(=O)Nc1ccc(C(=O)Oc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O3/c1-20(2)16(22)19-11-6-7-13(14(17)9-11)15(21)23-12-5-3-4-10(18)8-12/h3-9H,1-2H3,(H,19,22)
InChIKeyCQBGEXKNXXDAGZ-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.79
Rot. Bonds3

About (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate

(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate (PubChem CID 136516548) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate
PubChem CID136516548
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Name(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate
SMILESCN(C)C(=O)Nc1ccc(C(=O)Oc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O3/c1-20(2)16(22)19-11-6-7-13(14(17)9-11)15(21)23-12-5-3-4-10(18)8-12/h3-9H,1-2H3,(H,19,22)
InChIKeyCQBGEXKNXXDAGZ-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.79
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

(3-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 7913748
3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate
CID 160620373
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
(3-acetamidophenyl) 3-fluorobenzoate
CID 8007869
phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate
CID 57206014
(3-fluorophenyl) 3-methylthiophene-2-carboxylate
CID 3959751
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
CID 79154275
(3-fluorophenyl) 5-amino-1,2-oxazole-4-carboxylate
CID 117213339
2-chloro-4-[[methyl(phenyl)carbamoyl]amino]benzoic acid
CID 61398621
2-chloro-4-(dimethylcarbamoylamino)-N-(2-hydroxy-5-methylphenyl)benzamide
CID 122156506
(3-acetamidophenyl) 5-bromo-2-chlorobenzoate
CID 5202414

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate?
The IUPAC name of (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate (CID 136516548) is (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate.
What is the SMILES notation for (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate?
The canonical SMILES for (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate is CN(C)C(=O)Nc1ccc(C(=O)Oc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate?
The InChIKey is CQBGEXKNXXDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c1-20(2)16(22)19-11-6-7-13(14(17)9-11)15(21)23-12-5-3-4-10(18)8-12/h3-9H,1-2H3,(H,19,22).
What are the key properties of (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate?
(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate has a molecular weight of 336.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate is sourced from PubChem (CID 136516548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).