methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate

C15H12ClF2NO2 — CID 43672668

IUPACmethyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2F)ccc1Cl
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)12-7-11(4-5-13(12)16)19-8-9-2-3-10(17)6-14(9)18/h2-7,19H,8H2,1H3
InChIKeyWNHOLYNZGRZSNK-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.02
Rot. Bonds4

About methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate

methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate (PubChem CID 43672668) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
PubChem CID43672668
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Namemethyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2F)ccc1Cl
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)12-7-11(4-5-13(12)16)19-8-9-2-3-10(17)6-14(9)18/h2-7,19H,8H2,1H3
InChIKeyWNHOLYNZGRZSNK-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704
methyl 4-[(2,4-difluorophenyl)methylamino]pyridine-2-carboxylate
CID 66285458
methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate
CID 58439731
2-chloro-5-[(4-fluoro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 62134778
methyl 2-chloro-5-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 38236031
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
N-[5-[(2,4-difluorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928628
2-chloro-5-[(5-fluoro-2-methylphenyl)methylamino]benzamide
CID 102670907
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 89350854

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate (CID 43672668) is methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate is COC(=O)c1cc(NCc2ccc(F)cc2F)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate?
The InChIKey is WNHOLYNZGRZSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-21-15(20)12-7-11(4-5-13(12)16)19-8-9-2-3-10(17)6-14(9)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate?
methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate has a molecular weight of 311.72 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate is sourced from PubChem (CID 43672668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).