methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate

C16H15BrFNO2 — CID 43715457

IUPACmethyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(C)c2cccc(Br)c2)ccc1F
InChIInChI=1S/C16H15BrFNO2/c1-10(11-4-3-5-12(17)8-11)19-13-6-7-15(18)14(9-13)16(20)21-2/h3-10,19H,1-2H3
InChIKeyVARYNTGNOKYVPT-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.55
Rot. Bonds4

About methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate

methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate (PubChem CID 43715457) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
PubChem CID43715457
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Namemethyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(C)c2cccc(Br)c2)ccc1F
InChIInChI=1S/C16H15BrFNO2/c1-10(11-4-3-5-12(17)8-11)19-13-6-7-15(18)14(9-13)16(20)21-2/h3-10,19H,1-2H3
InChIKeyVARYNTGNOKYVPT-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 4-[1-(3-bromophenyl)ethylamino]pyridine-2-carboxylate
CID 66284629
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 46582103
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate
CID 43715486
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 61139612
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate (CID 43715457) is methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate is COC(=O)c1cc(NC(C)c2cccc(Br)c2)ccc1F.
What is the InChIKey of methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate?
The InChIKey is VARYNTGNOKYVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-10(11-4-3-5-12(17)8-11)19-13-6-7-15(18)14(9-13)16(20)21-2/h3-10,19H,1-2H3.
What are the key properties of methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate?
methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate 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 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate is sourced from PubChem (CID 43715457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).