2-[3-(trifluoromethoxy)phenyl]acetonitrile

C9H6F3NO — CID 517906

IUPAC2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKeyWZLPHJZVNJXHPV-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.65
Rot. Bonds2

About 2-[3-(trifluoromethoxy)phenyl]acetonitrile

2-[3-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 517906) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID517906
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKeyWZLPHJZVNJXHPV-UHFFFAOYSA-N
XLogP2.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile
CID 121234814
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2-[3-(2-chloroethoxy)phenyl]acetonitrile
CID 171785763
2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
CID 121234688
3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile
CID 70456811
methanidyl-[[3-(trifluoromethoxy)phenyl]methyl]azanium
CID 20723524
methyl-[[3-(trifluoromethoxy)phenyl]methyl]phosphane
CID 142185562
2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
CID 134627473
2-[2-methoxy-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094235
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3-(trifluoromethoxy)phenyl]acetonitrile (CID 517906) is 2-[3-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(trifluoromethoxy)phenyl]acetonitrile is N#CCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is WZLPHJZVNJXHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2.
What are the key properties of 2-[3-(trifluoromethoxy)phenyl]acetonitrile?
2-[3-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 517906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).