methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate

C15H13ClFNO2 — CID 114841534

IUPACmethyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(Cl)ccc1F
InChIInChI=1S/C15H13ClFNO2/c1-20-15(19)12-4-2-3-5-14(12)18-9-10-8-11(16)6-7-13(10)17/h2-8,18H,9H2,1H3
InChIKeyYNASOTHIBOAKLN-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.88
Rot. Bonds4

About methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate

methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate (PubChem CID 114841534) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
PubChem CID114841534
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Namemethyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(Cl)ccc1F
InChIInChI=1S/C15H13ClFNO2/c1-20-15(19)12-4-2-3-5-14(12)18-9-10-8-11(16)6-7-13(10)17/h2-8,18H,9H2,1H3
InChIKeyYNASOTHIBOAKLN-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
ethyl 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
methyl 4-chloro-2-[[2-(2-fluorophenyl)acetyl]amino]benzoate
CID 2090617
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
2-[2-[(5-chloro-2-fluorophenyl)methylamino]phenyl]acetamide
CID 75431880
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate (CID 114841534) is methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate is COC(=O)c1ccccc1NCc1cc(Cl)ccc1F.
What is the InChIKey of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
The InChIKey is YNASOTHIBOAKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-20-15(19)12-4-2-3-5-14(12)18-9-10-8-11(16)6-7-13(10)17/h2-8,18H,9H2,1H3.
What are the key properties of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate has a molecular weight of 293.73 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate is sourced from PubChem (CID 114841534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).