2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile

C16H9F6N — CID 118823023

IUPAC2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F6N/c17-15(18,19)11-5-6-12(10(9-11)7-8-23)13-3-1-2-4-14(13)16(20,21)22/h1-6,9H,7H2
InChIKeyBTYCTPVEWOGLMG-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.46
Rot. Bonds2

About 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile

2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile (PubChem CID 118823023) has the molecular formula C16H9F6N and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
PubChem CID118823023
Molecular FormulaC16H9F6N
Molecular Weight329.24 g/mol
Exact Mass329.06
IUPAC Name2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F6N/c17-15(18,19)11-5-6-12(10(9-11)7-8-23)13-3-1-2-4-14(13)16(20,21)22/h1-6,9H,7H2
InChIKeyBTYCTPVEWOGLMG-UHFFFAOYSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-(chloromethyl)-4-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134627746
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118996851
2-[2-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316258
5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenol
CID 118806468
2-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316257
2-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 134628875
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134623086
2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile
CID 172650232
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The IUPAC name of 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile (CID 118823023) is 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile is N#CCc1cc(C(F)(F)F)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The InChIKey is BTYCTPVEWOGLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N/c17-15(18,19)11-5-6-12(10(9-11)7-8-23)13-3-1-2-4-14(13)16(20,21)22/h1-6,9H,7H2.
What are the key properties of 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile?
2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile has a molecular weight of 329.24 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile is sourced from PubChem (CID 118823023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).