methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate

C16H15ClFNO2 — CID 107885982

IUPACmethyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFNO2/c1-19(10-11-7-8-13(17)14(18)9-11)15-6-4-3-5-12(15)16(20)21-2/h3-9H,10H2,1-2H3
InChIKeyDVZVJXYNGXAGLR-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.90
Rot. Bonds4

About methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate

methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate (PubChem CID 107885982) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
PubChem CID107885982
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFNO2/c1-19(10-11-7-8-13(17)14(18)9-11)15-6-4-3-5-12(15)16(20)21-2/h3-9H,10H2,1-2H3
InChIKeyDVZVJXYNGXAGLR-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate
CID 63888273
methyl 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzoate
CID 102878528
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
CID 133431019
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(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate?
The IUPAC name of methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate (CID 107885982) is methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate?
The InChIKey is DVZVJXYNGXAGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-19(10-11-7-8-13(17)14(18)9-11)15-6-4-3-5-12(15)16(20)21-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate?
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate has a molecular weight of 307.75 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate is sourced from PubChem (CID 107885982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).