2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile

C21H12F6N2O2 — CID 133094083

IUPAC2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F6N2O2/c22-20(23,24)30-15-5-1-13(2-6-15)17-9-10-18(29-19(17)11-12-28)14-3-7-16(8-4-14)31-21(25,26)27/h1-10H,11H2
InChIKeyOOJVVDBAIFLKKT-UHFFFAOYSA-N
MW438.33 g/mol
LogP6.28
Rot. Bonds5

About 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile

2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile (PubChem CID 133094083) has the molecular formula C21H12F6N2O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
PubChem CID133094083
Molecular FormulaC21H12F6N2O2
Molecular Weight438.33 g/mol
Exact Mass438.08
IUPAC Name2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F6N2O2/c22-20(23,24)30-15-5-1-13(2-6-15)17-9-10-18(29-19(17)11-12-28)14-3-7-16(8-4-14)31-21(25,26)27/h1-10H,11H2
InChIKeyOOJVVDBAIFLKKT-UHFFFAOYSA-N
XLogP6.28
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134622062
2-[3,6-bis(4-fluorophenyl)-2-pyridinyl]acetonitrile
CID 131869856
2-[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 133094062
[2,6-bis[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 134618312
2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 119011409
2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
CID 118806085
2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 134631021
2-amino-6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 3362049
2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
CID 133094133
2-[6-amino-3-(4-fluorophenyl)-2-pyridinyl]acetonitrile
CID 131869791
2-[5-chloro-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094110
2-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094237

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile (CID 133094083) is 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile is N#CCc1nc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
The InChIKey is OOJVVDBAIFLKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O2/c22-20(23,24)30-15-5-1-13(2-6-15)17-9-10-18(29-19(17)11-12-28)14-3-7-16(8-4-14)31-21(25,26)27/h1-10H,11H2.
What are the key properties of 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile has a molecular weight of 438.33 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133094083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).