methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate

C15H12BrClFNO2 — CID 107528340

IUPACmethyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(F)ccc2Cl)c(Br)c1
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)9-2-3-10(12(16)6-9)8-19-14-7-11(18)4-5-13(14)17/h2-7,19H,8H2,1H3
InChIKeyVLKYPBTZCQBENG-UHFFFAOYSA-N
MW372.62 g/mol
LogP4.64
Rot. Bonds4

About methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate

methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate (PubChem CID 107528340) has the molecular formula C15H12BrClFNO2 and a molecular weight of 372.62 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
PubChem CID107528340
Molecular FormulaC15H12BrClFNO2
Molecular Weight372.62 g/mol
Exact Mass370.97
IUPAC Namemethyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(F)ccc2Cl)c(Br)c1
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)9-2-3-10(12(16)6-9)8-19-14-7-11(18)4-5-13(14)17/h2-7,19H,8H2,1H3
InChIKeyVLKYPBTZCQBENG-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate (CID 107528340) is methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate is COC(=O)c1ccc(CNc2cc(F)ccc2Cl)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate?
The InChIKey is VLKYPBTZCQBENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO2/c1-21-15(20)9-2-3-10(12(16)6-9)8-19-14-7-11(18)4-5-13(14)17/h2-7,19H,8H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate?
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate has a molecular weight of 372.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate is sourced from PubChem (CID 107528340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).