ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate

C13H18F2O3 — CID 176956995

IUPACethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)cc(COC(F)F)c1
InChIInChI=1S/C11H12F2O3.C2H6/c1-7-3-8(6-16-11(12)13)5-9(4-7)10(14)15-2;1-2/h3-5,11H,6H2,1-2H3;1-2H3
InChIKeySYXYAVHIKFTJIJ-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.55
Rot. Bonds4

About ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate

ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate (PubChem CID 176956995) has the molecular formula C13H18F2O3 and a molecular weight of 260.28 g/mol. Its IUPAC name is ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate
PubChem CID176956995
Molecular FormulaC13H18F2O3
Molecular Weight260.28 g/mol
Exact Mass260.12
IUPAC Nameethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)cc(COC(F)F)c1
InChIInChI=1S/C11H12F2O3.C2H6/c1-7-3-8(6-16-11(12)13)5-9(4-7)10(14)15-2;1-2/h3-5,11H,6H2,1-2H3;1-2H3
InChIKeySYXYAVHIKFTJIJ-UHFFFAOYSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;methyl 3-(difluoromethoxymethyl)-5-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

methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
CID 89125580
CID 89125580
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate
CID 143055356
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate
CID 144573226
methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134649375
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate?
The IUPAC name of ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate (CID 176956995) is ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate.
What is the SMILES notation for ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate?
The canonical SMILES for ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate is CC.COC(=O)c1cc(C)cc(COC(F)F)c1.
What is the InChIKey of ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate?
The InChIKey is SYXYAVHIKFTJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3.C2H6/c1-7-3-8(6-16-11(12)13)5-9(4-7)10(14)15-2;1-2/h3-5,11H,6H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate?
ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate has a molecular weight of 260.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate is sourced from PubChem (CID 176956995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).