3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile

C11H8F3NO2 — CID 99770173

IUPAC3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile
SMILESN#CCC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)7-17-9-3-1-2-8(6-9)10(16)4-5-15/h1-3,6H,4,7H2
InChIKeyZAQUHXAOZXECRI-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.72
Rot. Bonds4

About 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile

3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile (PubChem CID 99770173) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile
PubChem CID99770173
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile
SMILESN#CCC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)7-17-9-3-1-2-8(6-9)10(16)4-5-15/h1-3,6H,4,7H2
InChIKeyZAQUHXAOZXECRI-UHFFFAOYSA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
CID 147490218
3-(2-cyanoacetyl)benzonitrile
CID 23423882
4-oxo-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 55654482
2-[[3-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339736
N-[3-(2,2,2-trifluoroethoxy)phenyl]formamide
CID 168653348
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
phenol;2,2,2-trifluoroethoxybenzene
CID 174967121
2-cyano-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168520948
3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 68703655
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
2,2,2-trifluoroethyl N-[3-(3-cyanopropoxy)phenyl]carbamate
CID 65173271

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile?
The IUPAC name of 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile (CID 99770173) is 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile is N#CCC(=O)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile?
The InChIKey is ZAQUHXAOZXECRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)7-17-9-3-1-2-8(6-9)10(16)4-5-15/h1-3,6H,4,7H2.
What are the key properties of 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile?
3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile has a molecular weight of 243.18 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile is sourced from PubChem (CID 99770173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).