methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate

C16H15BrFNO3 — CID 129239172

IUPACmethyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1NCc1ccc(OC)cc1
InChIInChI=1S/C16H15BrFNO3/c1-21-12-5-3-10(4-6-12)9-19-14-8-11(17)7-13(18)15(14)16(20)22-2/h3-8,19H,9H2,1-2H3
InChIKeyJIXKWRBULDISSS-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.00
Rot. Bonds5

About methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate

methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate (PubChem CID 129239172) has the molecular formula C16H15BrFNO3 and a molecular weight of 368.20 g/mol. Its IUPAC name is methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate
PubChem CID129239172
Molecular FormulaC16H15BrFNO3
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Namemethyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1NCc1ccc(OC)cc1
InChIInChI=1S/C16H15BrFNO3/c1-21-12-5-3-10(4-6-12)9-19-14-8-11(17)7-13(18)15(14)16(20)22-2/h3-8,19H,9H2,1-2H3
InChIKeyJIXKWRBULDISSS-UHFFFAOYSA-N
XLogP4.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-bromo-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 175275211
4-bromo-2-fluoro-6-[(4-fluoro-3-methylphenyl)methylamino]benzamide
CID 133422147
N-[4-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 43672523
4-bromo-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343343
methyl 3-[(4-methoxyphenyl)methylamino]thiophene-2-carboxylate
CID 59702062
2-fluoro-N-[(4-methoxyphenyl)methyl]-5-methylaniline
CID 28968417
N-[2-fluoro-5-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 60928382
CID 177341321
CID 177341321
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330
4-bromo-N-[(4-ethylphenyl)methyl]-2,6-difluorobenzamide
CID 103746958
4-bromo-2,6-difluoro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65468405
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate (CID 129239172) is methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate is COC(=O)c1c(F)cc(Br)cc1NCc1ccc(OC)cc1.
What is the InChIKey of methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate?
The InChIKey is JIXKWRBULDISSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO3/c1-21-12-5-3-10(4-6-12)9-19-14-8-11(17)7-13(18)15(14)16(20)22-2/h3-8,19H,9H2,1-2H3.
What are the key properties of methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate?
methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate has a molecular weight of 368.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 129239172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).