methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate

C15H12BrClFNO2 — CID 83232628

IUPACmethyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)11-4-3-10(18)7-14(11)19-8-9-2-5-13(17)12(16)6-9/h2-7,19H,8H2,1H3
InChIKeyMWIRQVOEURFVTP-UHFFFAOYSA-N
MW372.62 g/mol
LogP4.64
Rot. Bonds4

About methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate

methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate (PubChem CID 83232628) has the molecular formula C15H12BrClFNO2 and a molecular weight of 372.62 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
PubChem CID83232628
Molecular FormulaC15H12BrClFNO2
Molecular Weight372.62 g/mol
Exact Mass370.97
IUPAC Namemethyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)11-4-3-10(18)7-14(11)19-8-9-2-5-13(17)12(16)6-9/h2-7,19H,8H2,1H3
InChIKeyMWIRQVOEURFVTP-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 83235362
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410051
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate (CID 83232628) is methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NCc1ccc(Cl)c(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate?
The InChIKey is MWIRQVOEURFVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO2/c1-21-15(20)11-4-3-10(18)7-14(11)19-8-9-2-5-13(17)12(16)6-9/h2-7,19H,8H2,1H3.
What are the key properties of methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate?
methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate has a molecular weight of 372.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate is sourced from PubChem (CID 83232628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).