2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile

C16H9F6N — CID 134629064

IUPAC2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1cc(-c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-3-1-2-11(8-13)12-6-10(4-5-23)7-14(9-12)16(20,21)22/h1-3,6-9H,4H2
InChIKeyCYKZQZUXYWXDRC-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.46
Rot. Bonds2

About 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile

2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile (PubChem CID 134629064) has the molecular formula C16H9F6N and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile
PubChem CID134629064
Molecular FormulaC16H9F6N
Molecular Weight329.24 g/mol
Exact Mass329.06
IUPAC Name2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile
SMILESN#CCc1cc(-c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-3-1-2-11(8-13)12-6-10(4-5-23)7-14(9-12)16(20,21)22/h1-3,6-9H,4H2
InChIKeyCYKZQZUXYWXDRC-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-[3-fluoro-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134630126
2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316264
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
2-[6-fluoro-2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 133089773
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
CID 62929478
2-[6-fluoro-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 133089736
2-[3-chloro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 134626403
[3-amino-5-[3-(trifluoromethyl)phenyl]phenyl]methanol
CID 146020152
[3-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 166611051
2-[2-amino-3-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetonitrile
CID 134618427
2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridin-4-yl]acetonitrile
CID 133092012
1-(difluoromethyl)-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 134622895

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile (CID 134629064) is 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile is N#CCc1cc(-c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile?
The InChIKey is CYKZQZUXYWXDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N/c17-15(18,19)13-3-1-2-11(8-13)12-6-10(4-5-23)7-14(9-12)16(20,21)22/h1-3,6-9H,4H2.
What are the key properties of 2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile?
2-[3-(trifluoromethyl)-5-[3-(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-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile is sourced from PubChem (CID 134629064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).