methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate

C13H15F3O3 — CID 169061075

IUPACmethyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-8(2)7-19-11-5-4-9(12(17)18-3)6-10(11)13(14,15)16/h4-6,8H,7H2,1-3H3
InChIKeyMFVOLDWTKZXURQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.53
Rot. Bonds4

About methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate

methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate (PubChem CID 169061075) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
PubChem CID169061075
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Namemethyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-8(2)7-19-11-5-4-9(12(17)18-3)6-10(11)13(14,15)16/h4-6,8H,7H2,1-3H3
InChIKeyMFVOLDWTKZXURQ-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
N'-hydroxy-4-(2-methylpropoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468067
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
CID 150876746
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750408
CID 145169423
CID 145169423

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate (CID 169061075) is methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(OCC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate?
The InChIKey is MFVOLDWTKZXURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-8(2)7-19-11-5-4-9(12(17)18-3)6-10(11)13(14,15)16/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate?
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate has a molecular weight of 276.25 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 169061075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).