methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate

C13H15F3O3 — CID 156763945

IUPACmethyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)(CC(F)(F)F)OC)c1
InChIInChI=1S/C13H15F3O3/c1-12(19-3,8-13(14,15)16)10-6-4-5-9(7-10)11(17)18-2/h4-7H,8H2,1-3H3
InChIKeyLEVDMMZXJOONEY-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.29
Rot. Bonds4

About methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate

methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate (PubChem CID 156763945) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate
PubChem CID156763945
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Namemethyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)(CC(F)(F)F)OC)c1
InChIInChI=1S/C13H15F3O3/c1-12(19-3,8-13(14,15)16)10-6-4-5-9(7-10)11(17)18-2/h4-7H,8H2,1-3H3
InChIKeyLEVDMMZXJOONEY-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate 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

ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
CID 156763351
ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
CID 156764366
CID 70265363
CID 70265363
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
CID 71932078
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
CID 159558349
CID 159558349
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
CID 68684094
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-(2-methyl-2-phenylpropanoyl)benzoate
CID 101188691
methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate
CID 68845647
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
The IUPAC name of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate (CID 156763945) is methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
The canonical SMILES for methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate is COC(=O)c1cccc(C(C)(CC(F)(F)F)OC)c1.
What is the InChIKey of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
The InChIKey is LEVDMMZXJOONEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-12(19-3,8-13(14,15)16)10-6-4-5-9(7-10)11(17)18-2/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate has a molecular weight of 276.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate is sourced from PubChem (CID 156763945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).