methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate

C15H12BrF2NO2 — CID 79671769

IUPACmethyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(Br)c(F)c2)ccc1F
InChIInChI=1S/C15H12BrF2NO2/c1-21-15(20)11-7-10(3-5-13(11)17)19-8-9-2-4-12(16)14(18)6-9/h2-7,19H,8H2,1H3
InChIKeyULYADRVNOAHOIF-UHFFFAOYSA-N
MW356.17 g/mol
LogP4.13
Rot. Bonds4

About methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate

methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate (PubChem CID 79671769) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
PubChem CID79671769
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Namemethyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(Br)c(F)c2)ccc1F
InChIInChI=1S/C15H12BrF2NO2/c1-21-15(20)11-7-10(3-5-13(11)17)19-8-9-2-4-12(16)14(18)6-9/h2-7,19H,8H2,1H3
InChIKeyULYADRVNOAHOIF-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzamide
CID 66474208
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
N-[4-[(4-bromo-3-fluoroanilino)methyl]phenyl]acetamide
CID 65435679
methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
CID 115937972
N-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 81431279

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate (CID 79671769) is methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2ccc(Br)c(F)c2)ccc1F.
What is the InChIKey of methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate?
The InChIKey is ULYADRVNOAHOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c1-21-15(20)11-7-10(3-5-13(11)17)19-8-9-2-4-12(16)14(18)6-9/h2-7,19H,8H2,1H3.
What are the key properties of methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate?
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate has a molecular weight of 356.17 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 79671769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).