(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate

C15H13BrFNO2 — CID 61320680

IUPAC(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2ccc(Br)cc2F)ccc1N
InChIInChI=1S/C15H13BrFNO2/c1-9-6-10(3-5-14(9)18)15(19)20-8-11-2-4-12(16)7-13(11)17/h2-7H,8,18H2,1H3
InChIKeyZRKUXENZQLUEBY-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.84
Rot. Bonds3

About (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate

(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate (PubChem CID 61320680) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
PubChem CID61320680
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2ccc(Br)cc2F)ccc1N
InChIInChI=1S/C15H13BrFNO2/c1-9-6-10(3-5-14(9)18)15(19)20-8-11-2-4-12(16)7-13(11)17/h2-7H,8,18H2,1H3
InChIKeyZRKUXENZQLUEBY-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

(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
(4-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61322774
4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid
CID 43438829
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
CID 104794363
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
(2-fluorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 63283831
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55473445
ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
(2,4-difluorophenyl)methyl 3-amino-4-methoxybenzoate
CID 62197080
(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66119517
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate (CID 61320680) is (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate is Cc1cc(C(=O)OCc2ccc(Br)cc2F)ccc1N.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
The InChIKey is ZRKUXENZQLUEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-6-10(3-5-14(9)18)15(19)20-8-11-2-4-12(16)7-13(11)17/h2-7H,8,18H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
(4-bromo-2-fluorophenyl)methyl 4-amino-3-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 (4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 61320680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).