methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate

C15H12BrF2NO2 — CID 43731407

IUPACmethyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCc2cccc(Br)c2)c(F)cc1F
InChIInChI=1S/C15H12BrF2NO2/c1-21-15(20)11-6-14(13(18)7-12(11)17)19-8-9-3-2-4-10(16)5-9/h2-7,19H,8H2,1H3
InChIKeyYNHOAASTXCGARP-UHFFFAOYSA-N
MW356.17 g/mol
LogP4.13
Rot. Bonds4

About methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate

methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate (PubChem CID 43731407) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
PubChem CID43731407
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Namemethyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCc2cccc(Br)c2)c(F)cc1F
InChIInChI=1S/C15H12BrF2NO2/c1-21-15(20)11-6-14(13(18)7-12(11)17)19-8-9-3-2-4-10(16)5-9/h2-7,19H,8H2,1H3
InChIKeyYNHOAASTXCGARP-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 5-[(3-bromobenzoyl)amino]-2,4-difluorobenzoate
CID 46539881
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
1-[2-[(3-bromophenyl)methylamino]phenyl]ethanone
CID 102579783
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
CID 43731467
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471
methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024993
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
5-[(3-bromo-4-methylphenyl)methylamino]-2,4-difluorobenzamide
CID 105401144

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate (CID 43731407) is methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NCc2cccc(Br)c2)c(F)cc1F.
What is the InChIKey of methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate?
The InChIKey is YNHOAASTXCGARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c1-21-15(20)11-6-14(13(18)7-12(11)17)19-8-9-3-2-4-10(16)5-9/h2-7,19H,8H2,1H3.
What are the key properties of methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate?
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate 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-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 43731407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).