(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate

C15H13BrFNO2 — CID 79708511

IUPAC(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
SMILESCc1ccc(N)cc1C(=O)OCc1cc(F)cc(Br)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-2-3-13(18)7-14(9)15(19)20-8-10-4-11(16)6-12(17)5-10/h2-7H,8,18H2,1H3
InChIKeyQOYAGJQJMNQZHL-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.84
Rot. Bonds3

About (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate

(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate (PubChem CID 79708511) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
PubChem CID79708511
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
SMILESCc1ccc(N)cc1C(=O)OCc1cc(F)cc(Br)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-2-3-13(18)7-14(9)15(19)20-8-10-4-11(16)6-12(17)5-10/h2-7H,8,18H2,1H3
InChIKeyQOYAGJQJMNQZHL-UHFFFAOYSA-N
XLogP3.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.84
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

3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline
CID 79704583
(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
CID 79709480
(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700301
(3-bromo-5-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 79700745
5-amino-2-[(3-bromo-5-fluorophenyl)methoxy]benzamide
CID 106956179
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(3-bromo-5-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 81317390
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(4-iodophenyl)methyl 5-amino-2-methylbenzoate
CID 65477126
(4-methoxyphenyl)methyl 5-amino-2-methylbenzoate
CID 61310472
(5-methyl-3-pyridinyl)methyl 5-amino-2-methylbenzoate
CID 102878370
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluorobenzoate
CID 105374630

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate?
The IUPAC name of (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate (CID 79708511) is (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate.
What is the SMILES notation for (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate?
The canonical SMILES for (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate is Cc1ccc(N)cc1C(=O)OCc1cc(F)cc(Br)c1.
What is the InChIKey of (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate?
The InChIKey is QOYAGJQJMNQZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-2-3-13(18)7-14(9)15(19)20-8-10-4-11(16)6-12(17)5-10/h2-7H,8,18H2,1H3.
What are the key properties of (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate?
(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate has a molecular weight of 338.18 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate is sourced from PubChem (CID 79708511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).