3-methylbutan-2-yl 3-(trifluoromethyl)benzoate

C13H15F3O2 — CID 91726241

IUPAC3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
SMILESCC(C)C(C)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-8(2)9(3)18-12(17)10-5-4-6-11(7-10)13(14,15)16/h4-9H,1-3H3
InChIKeyFTQWVKYCCYWCIQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.91
Rot. Bonds3

About 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate

3-methylbutan-2-yl 3-(trifluoromethyl)benzoate (PubChem CID 91726241) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
PubChem CID91726241
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
SMILESCC(C)C(C)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-8(2)9(3)18-12(17)10-5-4-6-11(7-10)13(14,15)16/h4-9H,1-3H3
InChIKeyFTQWVKYCCYWCIQ-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
bromo 3-(trifluoromethyl)benzoate
CID 121344380
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate
CID 5353140
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(trifluoromethyl)benzoate
CID 2557084
butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite
CID 91285515
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096
2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 116996896

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate?
The IUPAC name of 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate (CID 91726241) is 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate?
The canonical SMILES for 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate is CC(C)C(C)OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate?
The InChIKey is FTQWVKYCCYWCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-8(2)9(3)18-12(17)10-5-4-6-11(7-10)13(14,15)16/h4-9H,1-3H3.
What are the key properties of 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate?
3-methylbutan-2-yl 3-(trifluoromethyl)benzoate has a molecular weight of 260.25 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).