methyl 2-methylbenzoate;1,1,1-trifluoroethane

C11H13F3O2 — CID 156877365

IUPACmethyl 2-methylbenzoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.COC(=O)c1ccccc1C
InChIInChI=1S/C9H10O2.C2H3F3/c1-7-5-3-4-6-8(7)9(10)11-2;1-2(3,4)5/h3-6H,1-2H3;1H3
InChIKeyWGPDEOSGSCGBAE-UHFFFAOYSA-N
MW234.22 g/mol
LogP3.35
Rot. Bonds1

About methyl 2-methylbenzoate;1,1,1-trifluoroethane

methyl 2-methylbenzoate;1,1,1-trifluoroethane (PubChem CID 156877365) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is methyl 2-methylbenzoate;1,1,1-trifluoroethane.

Molecular Properties

Compound Namemethyl 2-methylbenzoate;1,1,1-trifluoroethane
PubChem CID156877365
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Namemethyl 2-methylbenzoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.COC(=O)c1ccccc1C
InChIInChI=1S/C9H10O2.C2H3F3/c1-7-5-3-4-6-8(7)9(10)11-2;1-2(3,4)5/h3-6H,1-2H3;1H3
InChIKeyWGPDEOSGSCGBAE-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methane;methyl 2-methylbenzoate
CID 168902289
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(trifluoromethyl)benzoate
CID 2775578
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
CID 174860800
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
bromo 2-methylbenzoate
CID 67185739

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbenzoate;1,1,1-trifluoroethane?
The IUPAC name of methyl 2-methylbenzoate;1,1,1-trifluoroethane (CID 156877365) is methyl 2-methylbenzoate;1,1,1-trifluoroethane.
What is the SMILES notation for methyl 2-methylbenzoate;1,1,1-trifluoroethane?
The canonical SMILES for methyl 2-methylbenzoate;1,1,1-trifluoroethane is CC(F)(F)F.COC(=O)c1ccccc1C.
What is the InChIKey of methyl 2-methylbenzoate;1,1,1-trifluoroethane?
The InChIKey is WGPDEOSGSCGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C2H3F3/c1-7-5-3-4-6-8(7)9(10)11-2;1-2(3,4)5/h3-6H,1-2H3;1H3.
What are the key properties of methyl 2-methylbenzoate;1,1,1-trifluoroethane?
methyl 2-methylbenzoate;1,1,1-trifluoroethane has a molecular weight of 234.22 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbenzoate;1,1,1-trifluoroethane is sourced from PubChem (CID 156877365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).