tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate

C14H14F3NO2 — CID 102590069

IUPACtert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)11(8-18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,1-3H3
InChIKeyGRHAWAPQXWBEKH-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate

tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 102590069) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID102590069
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)11(8-18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,1-3H3
InChIKeyGRHAWAPQXWBEKH-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile
CID 114820964
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 54214670
2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 43802593
3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
CID 70514520
2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 134951743
(2R)-2-amino-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 175830853
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate (CID 102590069) is tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate is CC(C)(C)OC(=O)C(C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is GRHAWAPQXWBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)11(8-18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 285.27 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 102590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).