(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate

C16H16FNO2 — CID 62681353

IUPAC(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
SMILESCc1ccc(C)c(COC(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C16H16FNO2/c1-10-3-4-11(2)13(7-10)9-20-16(19)12-5-6-15(18)14(17)8-12/h3-8H,9,18H2,1-2H3
InChIKeyDWDIFOJDBWEQGE-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.38
Rot. Bonds3

About (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate

(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate (PubChem CID 62681353) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
PubChem CID62681353
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
SMILESCc1ccc(C)c(COC(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C16H16FNO2/c1-10-3-4-11(2)13(7-10)9-20-16(19)12-5-6-15(18)14(17)8-12/h3-8H,9,18H2,1-2H3
InChIKeyDWDIFOJDBWEQGE-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
(5-fluoro-2-methylphenyl)methyl 3-amino-4-methoxybenzoate
CID 105374614
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
(2,5-dimethylphenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 7891565

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate (CID 62681353) is (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate is Cc1ccc(C)c(COC(=O)c2ccc(N)c(F)c2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate?
The InChIKey is DWDIFOJDBWEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-10-3-4-11(2)13(7-10)9-20-16(19)12-5-6-15(18)14(17)8-12/h3-8H,9,18H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate?
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate has a molecular weight of 273.31 g/mol, XLogP of 3.38, 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 4-amino-3-fluorobenzoate is sourced from PubChem (CID 62681353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).