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

C15H13BrFNO2 — CID 61321515

IUPAC(5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1cc(Br)ccc1F
InChIInChI=1S/C15H13BrFNO2/c1-9-12(3-2-4-14(9)18)15(19)20-8-10-7-11(16)5-6-13(10)17/h2-7H,8,18H2,1H3
InChIKeyPEGFHDAEPGLKSM-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.84
Rot. Bonds3

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

(5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate (PubChem CID 61321515) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate
PubChem CID61321515
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name(5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1cc(Br)ccc1F
InChIInChI=1S/C15H13BrFNO2/c1-9-12(3-2-4-14(9)18)15(19)20-8-10-7-11(16)5-6-13(10)17/h2-7H,8,18H2,1H3
InChIKeyPEGFHDAEPGLKSM-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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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate?
The IUPAC name of (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate (CID 61321515) is (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate.
What is the SMILES notation for (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate?
The canonical SMILES for (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCc1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate?
The InChIKey is PEGFHDAEPGLKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-12(3-2-4-14(9)18)15(19)20-8-10-7-11(16)5-6-13(10)17/h2-7H,8,18H2,1H3.
What are the key properties of (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate?
(5-bromo-2-fluorophenyl)methyl 3-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 (5-bromo-2-fluorophenyl)methyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 61321515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).