(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

C16H15BrFNO2 — CID 62815629

IUPAC(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCc1ccc(C)c(COC(=O)c2cc(N)c(F)cc2Br)c1
InChIInChI=1S/C16H15BrFNO2/c1-9-3-4-10(2)11(5-9)8-21-16(20)12-6-15(19)14(18)7-13(12)17/h3-7H,8,19H2,1-2H3
InChIKeySRSNLQFBYXEUGQ-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.14
Rot. Bonds3

About (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62815629) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62815629
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCc1ccc(C)c(COC(=O)c2cc(N)c(F)cc2Br)c1
InChIInChI=1S/C16H15BrFNO2/c1-9-3-4-10(2)11(5-9)8-21-16(20)12-6-15(19)14(18)7-13(12)17/h3-7H,8,19H2,1-2H3
InChIKeySRSNLQFBYXEUGQ-UHFFFAOYSA-N
XLogP4.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.14
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

(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 62815629) is (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is Cc1ccc(C)c(COC(=O)c2cc(N)c(F)cc2Br)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is SRSNLQFBYXEUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-9-3-4-10(2)11(5-9)8-21-16(20)12-6-15(19)14(18)7-13(12)17/h3-7H,8,19H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 352.20 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62815629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).