methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate

C16H15BrFNO2 — CID 43774553

IUPACmethyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H15BrFNO2/c1-10(11-7-8-14(18)13(17)9-11)19-15-6-4-3-5-12(15)16(20)21-2/h3-10,19H,1-2H3
InChIKeyMMSLSBBMHWBDJG-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.55
Rot. Bonds4

About methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate

methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate (PubChem CID 43774553) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
PubChem CID43774553
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Namemethyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H15BrFNO2/c1-10(11-7-8-14(18)13(17)9-11)19-15-6-4-3-5-12(15)16(20)21-2/h3-10,19H,1-2H3
InChIKeyMMSLSBBMHWBDJG-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

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Related Compounds

methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
CID 107705419
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methylaniline
CID 107630093
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678801
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline
CID 43792105
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline
CID 43780690
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-chloroaniline
CID 103478235
methyl 4-fluoro-2-[1-(3-fluorophenyl)ethylamino]benzoate
CID 43735257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
The IUPAC name of methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate (CID 43774553) is methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate is COC(=O)c1ccccc1NC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
The InChIKey is MMSLSBBMHWBDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-10(11-7-8-14(18)13(17)9-11)19-15-6-4-3-5-12(15)16(20)21-2/h3-10,19H,1-2H3.
What are the key properties of methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate?
methyl 2-[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 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate is sourced from PubChem (CID 43774553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).