[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate

C19H19ClFNO3 — CID 55314998

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C19H19ClFNO3/c1-12-7-8-13(2)14(9-12)19(24)25-11-18(23)22(3)10-15-16(20)5-4-6-17(15)21/h4-9H,10-11H2,1-3H3
InChIKeyYHNSEWJJIZKRPQ-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.91
Rot. Bonds5

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 55314998) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID55314998
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C19H19ClFNO3/c1-12-7-8-13(2)14(9-12)19(24)25-11-18(23)22(3)10-15-16(20)5-4-6-17(15)21/h4-9H,10-11H2,1-3H3
InChIKeyYHNSEWJJIZKRPQ-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18080513
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682210
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethylbenzamide
CID 62074845
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818217
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681157
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377587
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46608995
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate (CID 55314998) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)c1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is YHNSEWJJIZKRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c1-12-7-8-13(2)14(9-12)19(24)25-11-18(23)22(3)10-15-16(20)5-4-6-17(15)21/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 363.82 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 55314998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).