methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate

C16H15BrFNO2 — CID 43774296

IUPACmethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NC(C)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H15BrFNO2/c1-10(12-5-8-15(18)14(17)9-12)19-13-6-3-11(4-7-13)16(20)21-2/h3-10,19H,1-2H3
InChIKeyNWQJXYKAZKFUJO-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.55
Rot. Bonds4

About methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate

methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate (PubChem CID 43774296) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
PubChem CID43774296
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Namemethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NC(C)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H15BrFNO2/c1-10(12-5-8-15(18)14(17)9-12)19-13-6-3-11(4-7-13)16(20)21-2/h3-10,19H,1-2H3
InChIKeyNWQJXYKAZKFUJO-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate 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

N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778749
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906
2-[4-[1-(3-bromo-4-fluorophenyl)ethylamino]phenyl]ethanol
CID 61236609
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774326
3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide
CID 43767555
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43139175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
The IUPAC name of methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate (CID 43774296) is methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
The canonical SMILES for methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate is COC(=O)c1ccc(NC(C)c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
The InChIKey is NWQJXYKAZKFUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-10(12-5-8-15(18)14(17)9-12)19-13-6-3-11(4-7-13)16(20)21-2/h3-10,19H,1-2H3.
What are the key properties of methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate has a molecular weight of 352.20 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate is sourced from PubChem (CID 43774296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).