methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate

C16H15F2NO2 — CID 114933153

IUPACmethyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1c(F)cccc1F
InChIInChI=1S/C16H15F2NO2/c1-19(10-12-13(17)7-5-8-14(12)18)15-9-4-3-6-11(15)16(20)21-2/h3-9H,10H2,1-2H3
InChIKeyOQJVMXBKKYJYMG-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate

methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate (PubChem CID 114933153) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
PubChem CID114933153
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1c(F)cccc1F
InChIInChI=1S/C16H15F2NO2/c1-19(10-12-13(17)7-5-8-14(12)18)15-9-4-3-6-11(15)16(20)21-2/h3-9H,10H2,1-2H3
InChIKeyOQJVMXBKKYJYMG-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate
CID 80606153
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]acetate
CID 115880448
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate?
The IUPAC name of methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate (CID 114933153) is methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)Cc1c(F)cccc1F.
What is the InChIKey of methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate?
The InChIKey is OQJVMXBKKYJYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-19(10-12-13(17)7-5-8-14(12)18)15-9-4-3-6-11(15)16(20)21-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate?
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate has a molecular weight of 291.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate is sourced from PubChem (CID 114933153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).