methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate

C16H15BrFNO2 — CID 81431750

IUPACmethyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C16H15BrFNO2/c1-10-3-5-12(16(20)21-2)8-15(10)19-9-11-4-6-13(17)14(18)7-11/h3-8,19H,9H2,1-2H3
InChIKeyBMIRUANVCYUNDY-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.30
Rot. Bonds4

About methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate

methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate (PubChem CID 81431750) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
PubChem CID81431750
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Namemethyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C16H15BrFNO2/c1-10-3-5-12(16(20)21-2)8-15(10)19-9-11-4-6-13(17)14(18)7-11/h3-8,19H,9H2,1-2H3
InChIKeyBMIRUANVCYUNDY-UHFFFAOYSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 3-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 81432174
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate (CID 81431750) is methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCc2ccc(Br)c(F)c2)c1.
What is the InChIKey of methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate?
The InChIKey is BMIRUANVCYUNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-10-3-5-12(16(20)21-2)8-15(10)19-9-11-4-6-13(17)14(18)7-11/h3-8,19H,9H2,1-2H3.
What are the key properties of methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate?
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate has a molecular weight of 352.20 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate is sourced from PubChem (CID 81431750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).