methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate

C15H12BrClFNO2 — CID 106700212

IUPACmethyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(Br)c2)cc1F
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)11-4-2-9(6-14(11)18)8-19-10-3-5-13(17)12(16)7-10/h2-7,19H,8H2,1H3
InChIKeyLBOBMRGQQOXSFN-UHFFFAOYSA-N
MW372.62 g/mol
LogP4.64
Rot. Bonds4

About methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate

methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate (PubChem CID 106700212) has the molecular formula C15H12BrClFNO2 and a molecular weight of 372.62 g/mol. Its IUPAC name is methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
PubChem CID106700212
Molecular FormulaC15H12BrClFNO2
Molecular Weight372.62 g/mol
Exact Mass370.97
IUPAC Namemethyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(Br)c2)cc1F
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)11-4-2-9(6-14(11)18)8-19-10-3-5-13(17)12(16)7-10/h2-7,19H,8H2,1H3
InChIKeyLBOBMRGQQOXSFN-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 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
CID 83232628
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
5-[(3-bromo-4-chlorophenyl)methylamino]-2-fluorobenzamide
CID 83236587
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
CID 103601527
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate (CID 106700212) is methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNc2ccc(Cl)c(Br)c2)cc1F.
What is the InChIKey of methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate?
The InChIKey is LBOBMRGQQOXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO2/c1-21-15(20)11-4-2-9(6-14(11)18)8-19-10-3-5-13(17)12(16)7-10/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate?
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate 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 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate is sourced from PubChem (CID 106700212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).