[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C18H17BrFNO3 — CID 8987534

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C18H17BrFNO3/c1-12-4-2-3-5-13(12)8-9-21-17(22)11-24-18(23)15-10-14(20)6-7-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyRQVHGDOEVAGBPA-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.41
Rot. Bonds6

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8987534) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8987534
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C18H17BrFNO3/c1-12-4-2-3-5-13(12)8-9-21-17(22)11-24-18(23)15-10-14(20)6-7-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyRQVHGDOEVAGBPA-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197497
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987555
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203338
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806754
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492099
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 34715649
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500277
4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8540007
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333809

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8987534) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is Cc1ccccc1CCNC(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is RQVHGDOEVAGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-12-4-2-3-5-13(12)8-9-21-17(22)11-24-18(23)15-10-14(20)6-7-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 394.24 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).