(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate

C15H12F3NO2 — CID 114348605

IUPAC(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
SMILESCc1cc(F)ccc1COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C15H12F3NO2/c1-8-4-10(16)3-2-9(8)7-21-15(20)11-5-13(18)14(19)6-12(11)17/h2-6H,7,19H2,1H3
InChIKeyFXEBBFFKVUZBFE-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.35
Rot. Bonds3

About (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate

(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate (PubChem CID 114348605) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
PubChem CID114348605
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
SMILESCc1cc(F)ccc1COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C15H12F3NO2/c1-8-4-10(16)3-2-9(8)7-21-15(20)11-5-13(18)14(19)6-12(11)17/h2-6H,7,19H2,1H3
InChIKeyFXEBBFFKVUZBFE-UHFFFAOYSA-N
XLogP3.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate 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

(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
CID 114348602
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluorobenzoate
CID 105374630
(4-fluoro-2-methylphenyl)methyl 2-amino-6-chlorobenzoate
CID 114348586
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61315619
(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114348589
(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700301

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate (CID 114348605) is (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate is Cc1cc(F)ccc1COC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate?
The InChIKey is FXEBBFFKVUZBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-8-4-10(16)3-2-9(8)7-21-15(20)11-5-13(18)14(19)6-12(11)17/h2-6H,7,19H2,1H3.
What are the key properties of (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate?
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate has a molecular weight of 295.26 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 114348605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).