methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate

C15H12Br2FNO2 — CID 107601031

IUPACmethyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2c(Br)cccc2Br)cc1F
InChIInChI=1S/C15H12Br2FNO2/c1-21-15(20)10-6-5-9(7-13(10)18)8-19-14-11(16)3-2-4-12(14)17/h2-7,19H,8H2,1H3
InChIKeyWXARUKVHOAXQRB-UHFFFAOYSA-N
MW417.07 g/mol
LogP4.75
Rot. Bonds4

About methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate

methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate (PubChem CID 107601031) has the molecular formula C15H12Br2FNO2 and a molecular weight of 417.07 g/mol. Its IUPAC name is methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
PubChem CID107601031
Molecular FormulaC15H12Br2FNO2
Molecular Weight417.07 g/mol
Exact Mass414.92
IUPAC Namemethyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2c(Br)cccc2Br)cc1F
InChIInChI=1S/C15H12Br2FNO2/c1-21-15(20)10-6-5-9(7-13(10)18)8-19-14-11(16)3-2-4-12(14)17/h2-7,19H,8H2,1H3
InChIKeyWXARUKVHOAXQRB-UHFFFAOYSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
CID 106699671
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate (CID 107601031) is methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNc2c(Br)cccc2Br)cc1F.
What is the InChIKey of methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate?
The InChIKey is WXARUKVHOAXQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2FNO2/c1-21-15(20)10-6-5-9(7-13(10)18)8-19-14-11(16)3-2-4-12(14)17/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate?
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate has a molecular weight of 417.07 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate is sourced from PubChem (CID 107601031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).