3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile

C12H10F3NO3 — CID 70456811

IUPAC3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile
SMILESN#CCC(=O)COCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)19-11-3-1-2-9(6-11)7-18-8-10(17)4-5-16/h1-3,6H,4,7-8H2
InChIKeyMZTRXYITFWHPGD-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.58
Rot. Bonds6

About 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile

3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile (PubChem CID 70456811) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile.

Molecular Properties

Compound Name3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile
PubChem CID70456811
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile
SMILESN#CCC(=O)COCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)19-11-3-1-2-9(6-11)7-18-8-10(17)4-5-16/h1-3,6H,4,7-8H2
InChIKeyMZTRXYITFWHPGD-UHFFFAOYSA-N
XLogP2.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
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CID 150145529
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CID 87763466
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]acetamide
CID 106236424
1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene
CID 159328627
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile?
The IUPAC name of 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile (CID 70456811) is 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile.
What is the SMILES notation for 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile?
The canonical SMILES for 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile is N#CCC(=O)COCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile?
The InChIKey is MZTRXYITFWHPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)19-11-3-1-2-9(6-11)7-18-8-10(17)4-5-16/h1-3,6H,4,7-8H2.
What are the key properties of 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile?
3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile has a molecular weight of 273.21 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile is sourced from PubChem (CID 70456811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).