(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate

C16H15F2NO2 — CID 103297925

IUPAC(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1ccc(F)cc1COC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C16H15F2NO2/c1-9-3-4-12(17)6-11(9)8-21-16(20)14-7-13(19)5-10(2)15(14)18/h3-7H,8,19H2,1-2H3
InChIKeyDUTXCONVBMRWMW-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.52
Rot. Bonds3

About (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate

(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297925) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297925
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1ccc(F)cc1COC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C16H15F2NO2/c1-9-3-4-12(17)6-11(9)8-21-16(20)14-7-13(19)5-10(2)15(14)18/h3-7H,8,19H2,1-2H3
InChIKeyDUTXCONVBMRWMW-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate 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-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluorobenzoate
CID 105374630
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(5-fluoro-2-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 105374623
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297925) is (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate is Cc1ccc(F)cc1COC(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is DUTXCONVBMRWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-9-3-4-12(17)6-11(9)8-21-16(20)14-7-13(19)5-10(2)15(14)18/h3-7H,8,19H2,1-2H3.
What are the key properties of (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 291.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).