methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate

C15H12Cl2FNO2 — CID 43715392

IUPACmethyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(Cl)cc2Cl)ccc1F
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)12-7-11(4-5-14(12)18)19-8-9-2-3-10(16)6-13(9)17/h2-7,19H,8H2,1H3
InChIKeyGOLFLCXJQWMOAR-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.53
Rot. Bonds4

About methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate

methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate (PubChem CID 43715392) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
PubChem CID43715392
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Namemethyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(Cl)cc2Cl)ccc1F
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)12-7-11(4-5-14(12)18)19-8-9-2-3-10(16)6-13(9)17/h2-7,19H,8H2,1H3
InChIKeyGOLFLCXJQWMOAR-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 43672668
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethoxyaniline
CID 742591
methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 61170429
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate (CID 43715392) is methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2ccc(Cl)cc2Cl)ccc1F.
What is the InChIKey of methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate?
The InChIKey is GOLFLCXJQWMOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c1-21-15(20)12-7-11(4-5-14(12)18)19-8-9-2-3-10(16)6-13(9)17/h2-7,19H,8H2,1H3.
What are the key properties of methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate?
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate has a molecular weight of 328.17 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 43715392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).