methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate

C15H13BrFNO2 — CID 106699571

IUPACmethyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccccc2Br)cc1F
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)11-7-6-10(8-13(11)17)9-18-14-5-3-2-4-12(14)16/h2-8,18H,9H2,1H3
InChIKeyBELRBNLUIZIDPB-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.99
Rot. Bonds4

About methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate

methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate (PubChem CID 106699571) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
PubChem CID106699571
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Namemethyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccccc2Br)cc1F
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)11-7-6-10(8-13(11)17)9-18-14-5-3-2-4-12(14)16/h2-8,18H,9H2,1H3
InChIKeyBELRBNLUIZIDPB-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
4-[(2-bromoanilino)methyl]-2,6-difluorophenol
CID 79886224
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate (CID 106699571) is methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNc2ccccc2Br)cc1F.
What is the InChIKey of methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate?
The InChIKey is BELRBNLUIZIDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-20-15(19)11-7-6-10(8-13(11)17)9-18-14-5-3-2-4-12(14)16/h2-8,18H,9H2,1H3.
What are the key properties of methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate?
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate has a molecular weight of 338.18 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate is sourced from PubChem (CID 106699571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).