2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile

C10H5F6NO2 — CID 121234688

IUPAC2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)18-7-2-1-6(3-4-17)5-8(7)19-10(14,15)16/h1-2,5H,3H2
InChIKeyWSPNIFABXYMBGG-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.55
Rot. Bonds3

About 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile

2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 121234688) has the molecular formula C10H5F6NO2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
PubChem CID121234688
Molecular FormulaC10H5F6NO2
Molecular Weight285.14 g/mol
Exact Mass285.02
IUPAC Name2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)18-7-2-1-6(3-4-17)5-8(7)19-10(14,15)16/h1-2,5H,3H2
InChIKeyWSPNIFABXYMBGG-UHFFFAOYSA-N
XLogP3.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyleugenol
CID 7127
3,4,5-Trimethoxyphenylacetonitrile
CID 25887
2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
CID 89396
3,4-Dimethoxybenzeneacetonitrile
CID 66727
2,3-Dihydro-1,4-benzodioxine-6-carbonitrile
CID 2801439
4-Ethyl-1,2-dimethoxybenzene
CID 79990
3-Methoxy-4-(m-tolyloxy)benzonitrile
CID 44565151
3,4-Dimethoxy-alpha-(4-methoxyphenyl)cinnamonitrile
CID 282673
2,3-Dimethoxybenzonitrile
CID 21862
3-(3,4-Dimethoxyphenyl)propanenitrile
CID 319932
1,2-Dimethoxy-4-propylbenzene
CID 123233
2-[4-(Difluoromethoxy)phenyl]acetonitrile
CID 2737018

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile (CID 121234688) is 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile is N#CCc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is WSPNIFABXYMBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO2/c11-9(12,13)18-7-2-1-6(3-4-17)5-8(7)19-10(14,15)16/h1-2,5H,3H2.
What are the key properties of 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile?
2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 285.14 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 121234688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).