(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate

C15H12BrF2NO2 — CID 107873911

IUPAC(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCc1ccc(F)cc1F
InChIInChI=1S/C15H12BrF2NO2/c1-8-12(4-10(16)5-14(8)19)15(20)21-7-9-2-3-11(17)6-13(9)18/h2-6H,7,19H2,1H3
InChIKeyDLHYQJSBGBQCHA-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.97
Rot. Bonds3

About (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate

(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873911) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873911
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCc1ccc(F)cc1F
InChIInChI=1S/C15H12BrF2NO2/c1-8-12(4-10(16)5-14(8)19)15(20)21-7-9-2-3-11(17)6-13(9)18/h2-6H,7,19H2,1H3
InChIKeyDLHYQJSBGBQCHA-UHFFFAOYSA-N
XLogP3.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2,4-difluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 62197226
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873634
(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873811
3-amino-5-bromo-N-(2,4-difluorophenyl)-2-methylbenzamide
CID 107872035
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
CID 60731052
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate (CID 107873911) is (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OCc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is DLHYQJSBGBQCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c1-8-12(4-10(16)5-14(8)19)15(20)21-7-9-2-3-11(17)6-13(9)18/h2-6H,7,19H2,1H3.
What are the key properties of (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 356.17 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).