(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate

C14H11BrFNO2 — CID 60730709

IUPAC(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C14H11BrFNO2/c15-12-7-10(16)6-5-9(12)8-19-14(18)11-3-1-2-4-13(11)17/h1-7H,8,17H2
InChIKeyFFEJKDPBSHJDOZ-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.53
Rot. Bonds3

About (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate

(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate (PubChem CID 60730709) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
PubChem CID60730709
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC Name(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C14H11BrFNO2/c15-12-7-10(16)6-5-9(12)8-19-14(18)11-3-1-2-4-13(11)17/h1-7H,8,17H2
InChIKeyFFEJKDPBSHJDOZ-UHFFFAOYSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.53
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-amino-2-[(2-bromo-4-fluorophenyl)methoxy]benzamide
CID 107873441
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720603
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
CID 114348602
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16597412
5-amino-2-[(2-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379973

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate (CID 60730709) is (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate is Nc1ccccc1C(=O)OCc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate?
The InChIKey is FFEJKDPBSHJDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c15-12-7-10(16)6-5-9(12)8-19-14(18)11-3-1-2-4-13(11)17/h1-7H,8,17H2.
What are the key properties of (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate?
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate has a molecular weight of 324.15 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 2-aminobenzoate is sourced from PubChem (CID 60730709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).