ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate

C13H19F2NO2 — CID 143307153

IUPACethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate
SMILESCC.COC(=O)Cc1cc(C)c(C(F)F)cc1N
InChIInChI=1S/C11H13F2NO2.C2H6/c1-6-3-7(4-10(15)16-2)9(14)5-8(6)11(12)13;1-2/h3,5,11H,4,14H2,1-2H3;1-2H3
InChIKeyLSIPONDAXQBUNP-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.26
Rot. Bonds3

About ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate

ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate (PubChem CID 143307153) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate
PubChem CID143307153
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate
SMILESCC.COC(=O)Cc1cc(C)c(C(F)F)cc1N
InChIInChI=1S/C11H13F2NO2.C2H6/c1-6-3-7(4-10(15)16-2)9(14)5-8(6)11(12)13;1-2/h3,5,11H,4,14H2,1-2H3;1-2H3
InChIKeyLSIPONDAXQBUNP-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate 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

methyl 2-[3-amino-6-bromo-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134669255
methyl 2-[5-amino-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
CID 133093512
4-(difluoromethyl)-5-methylbenzene-1,2-diamine
CID 171010491
methyl 2-(4-amino-5-fluoro-2-methylphenyl)acetate
CID 131302688
methyl 2-[4-(difluoromethyl)-6-methyl-3-pyridinyl]acetate
CID 171029463
methyl 2-[6-amino-5-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
CID 134684791
1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
CID 170996744
methyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 84657776
methyl 2-[4,5-diamino-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134684328
methyl 2-[6-(difluoromethyl)-2-methoxy-5-methyl-3-pyridinyl]acetate
CID 133100382
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate?
The IUPAC name of ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate (CID 143307153) is ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate?
The canonical SMILES for ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate is CC.COC(=O)Cc1cc(C)c(C(F)F)cc1N.
What is the InChIKey of ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate?
The InChIKey is LSIPONDAXQBUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2.C2H6/c1-6-3-7(4-10(15)16-2)9(14)5-8(6)11(12)13;1-2/h3,5,11H,4,14H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate?
ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate has a molecular weight of 259.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate is sourced from PubChem (CID 143307153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).