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

C15H13BrFNO3 — CID 81094852

IUPAC(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H13BrFNO3/c1-20-13-6-9(5-12(18)7-13)15(19)21-8-10-4-11(16)2-3-14(10)17/h2-7H,8,18H2,1H3
InChIKeyAQQNOBDHVMTQEM-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.54
Rot. Bonds4

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

(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate (PubChem CID 81094852) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate
PubChem CID81094852
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Name(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H13BrFNO3/c1-20-13-6-9(5-12(18)7-13)15(19)21-8-10-4-11(16)2-3-14(10)17/h2-7H,8,18H2,1H3
InChIKeyAQQNOBDHVMTQEM-UHFFFAOYSA-N
XLogP3.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104784155
(2-fluorophenyl)methyl 3,5-dimethoxybenzoate
CID 23993945
(2-fluorophenyl)methyl 3-amino-5-ethoxybenzoate
CID 81094701
(5-bromo-2-fluorophenyl)methyl 5-amino-2-chlorobenzoate
CID 61321831
pyridin-4-ylmethyl 3-amino-5-methoxybenzoate
CID 81091463
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
(2-fluoro-4-methoxyphenyl)methyl 4-aminobenzoate
CID 102878330
1-[2-[(5-bromo-2-fluorophenyl)methoxy]-4-methoxyphenyl]ethanone
CID 78978251
(5-bromo-2-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61316831
(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
CID 103993259
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
CID 106269697

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate?
The IUPAC name of (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate (CID 81094852) is (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate.
What is the SMILES notation for (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate?
The canonical SMILES for (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate is COc1cc(N)cc(C(=O)OCc2cc(Br)ccc2F)c1.
What is the InChIKey of (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate?
The InChIKey is AQQNOBDHVMTQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-20-13-6-9(5-12(18)7-13)15(19)21-8-10-4-11(16)2-3-14(10)17/h2-7H,8,18H2,1H3.
What are the key properties of (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate?
(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate has a molecular weight of 354.18 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate is sourced from PubChem (CID 81094852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).