[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C18H17BrFNO3 — CID 8837530

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C18H17BrFNO3/c1-12-3-5-13(6-4-12)10-21(2)17(22)11-24-18(23)15-8-7-14(20)9-16(15)19/h3-9H,10-11H2,1-2H3
InChIKeyZQBWXZPTDQINKQ-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.71
Rot. Bonds5

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837530) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837530
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C18H17BrFNO3/c1-12-3-5-13(6-4-12)10-21(2)17(22)11-24-18(23)15-8-7-14(20)9-16(15)19/h3-9H,10-11H2,1-2H3
InChIKeyZQBWXZPTDQINKQ-UHFFFAOYSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 55393532
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18080617
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
2-amino-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 63109740
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55325913
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 46790237
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18080618
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837530) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is ZQBWXZPTDQINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-12-3-5-13(6-4-12)10-21(2)17(22)11-24-18(23)15-8-7-14(20)9-16(15)19/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 394.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).