tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate

C14H14F3NO2 — CID 163355966

IUPACtert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(CC#N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)10-6-9(4-5-18)7-11(8-10)14(15,16)17/h6-8H,4H2,1-3H3
InChIKeyGDFUFLJHNGRCHV-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate

tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate (PubChem CID 163355966) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate
PubChem CID163355966
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(CC#N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)10-6-9(4-5-18)7-11(8-10)14(15,16)17/h6-8H,4H2,1-3H3
InChIKeyGDFUFLJHNGRCHV-UHFFFAOYSA-N
XLogP3.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411
3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 68816668
1-[3-ethyl-5-(trifluoromethyl)phenyl]ethanone
CID 146358849
[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate
CID 8802466
tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
CID 172648442
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile;ethane
CID 162523537
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate (CID 163355966) is tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate is CC(C)(C)OC(=O)c1cc(CC#N)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate?
The InChIKey is GDFUFLJHNGRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)10-6-9(4-5-18)7-11(8-10)14(15,16)17/h6-8H,4H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate?
tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate has a molecular weight of 285.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 163355966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).