2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile

C16H9F6NO — CID 118806085

IUPAC2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)F)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H9F6NO/c17-15(18,19)12-4-1-11(7-8-23)14(9-12)10-2-5-13(6-3-10)24-16(20,21)22/h1-6,9H,7H2
InChIKeyJWKLWFOBLJLLDO-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.34
Rot. Bonds3

About 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile

2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 118806085) has the molecular formula C16H9F6NO and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID118806085
Molecular FormulaC16H9F6NO
Molecular Weight345.24 g/mol
Exact Mass345.06
IUPAC Name2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)F)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H9F6NO/c17-15(18,19)12-4-1-11(7-8-23)14(9-12)10-2-5-13(6-3-10)24-16(20,21)22/h1-6,9H,7H2
InChIKeyJWKLWFOBLJLLDO-UHFFFAOYSA-N
XLogP5.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile (CID 118806085) is 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile is N#CCc1ccc(C(F)(F)F)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is JWKLWFOBLJLLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO/c17-15(18,19)12-4-1-11(7-8-23)14(9-12)10-2-5-13(6-3-10)24-16(20,21)22/h1-6,9H,7H2.
What are the key properties of 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile?
2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 345.24 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 118806085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).