methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate

C15H13BrFNO2 — CID 102766440

IUPACmethyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)10-2-3-11(14(16)8-10)9-18-13-6-4-12(17)5-7-13/h2-8,18H,9H2,1H3
InChIKeyGRGXSQRGSFCCHA-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.99
Rot. Bonds4

About methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate

methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate (PubChem CID 102766440) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
PubChem CID102766440
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Namemethyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)10-2-3-11(14(16)8-10)9-18-13-6-4-12(17)5-7-13/h2-8,18H,9H2,1H3
InChIKeyGRGXSQRGSFCCHA-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 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
CID 102766466
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
4-[(2-bromo-4-fluorophenyl)methylamino]benzamide
CID 28576301
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
4-[(2-bromo-4-fluorophenyl)methylamino]-N-ethylbenzamide
CID 107095670
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate (CID 102766440) is methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate is COC(=O)c1ccc(CNc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate?
The InChIKey is GRGXSQRGSFCCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-20-15(19)10-2-3-11(14(16)8-10)9-18-13-6-4-12(17)5-7-13/h2-8,18H,9H2,1H3.
What are the key properties of methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate?
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate 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 3-bromo-4-[(4-fluoroanilino)methyl]benzoate is sourced from PubChem (CID 102766440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).