tert-butyl acetate;trifluoromethylbenzene

C13H17F3O2 — CID 135377327

IUPACtert-butyl acetate;trifluoromethylbenzene
SMILESCC(=O)OC(C)(C)C.FC(F)(F)c1ccccc1
InChIInChI=1S/C7H5F3.C6H12O2/c8-7(9,10)6-4-2-1-3-5-6;1-5(7)8-6(2,3)4/h1-5H;1-4H3
InChIKeyZCSIGGHYYWDSMF-UHFFFAOYSA-N
MW262.27 g/mol
LogP4.05
Rot. Bonds

About tert-butyl acetate;trifluoromethylbenzene

tert-butyl acetate;trifluoromethylbenzene (PubChem CID 135377327) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is tert-butyl acetate;trifluoromethylbenzene.

Molecular Properties

Compound Nametert-butyl acetate;trifluoromethylbenzene
PubChem CID135377327
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Nametert-butyl acetate;trifluoromethylbenzene
SMILESCC(=O)OC(C)(C)C.FC(F)(F)c1ccccc1
InChIInChI=1S/C7H5F3.C6H12O2/c8-7(9,10)6-4-2-1-3-5-6;1-5(7)8-6(2,3)4/h1-5H;1-4H3
InChIKeyZCSIGGHYYWDSMF-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzoic acid;tert-butyl acetate
CID 143820890
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
ethane;bis(trifluoromethylbenzene)
CID 142912000
tert-butyl acetate
CID 159704758
(3-fluoro-2-phenylbut-3-en-2-yl) acetate
CID 10910741
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;trifluoromethylbenzene?
The IUPAC name of tert-butyl acetate;trifluoromethylbenzene (CID 135377327) is tert-butyl acetate;trifluoromethylbenzene.
What is the SMILES notation for tert-butyl acetate;trifluoromethylbenzene?
The canonical SMILES for tert-butyl acetate;trifluoromethylbenzene is CC(=O)OC(C)(C)C.FC(F)(F)c1ccccc1.
What is the InChIKey of tert-butyl acetate;trifluoromethylbenzene?
The InChIKey is ZCSIGGHYYWDSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3.C6H12O2/c8-7(9,10)6-4-2-1-3-5-6;1-5(7)8-6(2,3)4/h1-5H;1-4H3.
What are the key properties of tert-butyl acetate;trifluoromethylbenzene?
tert-butyl acetate;trifluoromethylbenzene has a molecular weight of 262.27 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;trifluoromethylbenzene is sourced from PubChem (CID 135377327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).