4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile

C11H4F9N — CID 619794

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile
SMILESN#Cc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H4F9N/c12-9(13,14)8(10(15,16)17,11(18,19)20)7-3-1-6(5-21)2-4-7/h1-4H
InChIKeyGWVWMRKXCKEKOL-UHFFFAOYSA-N
MW321.14 g/mol
LogP4.48
Rot. Bonds1

About 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile

4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile (PubChem CID 619794) has the molecular formula C11H4F9N and a molecular weight of 321.14 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile
PubChem CID619794
Molecular FormulaC11H4F9N
Molecular Weight321.14 g/mol
Exact Mass321.02
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile
SMILESN#Cc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H4F9N/c12-9(13,14)8(10(15,16)17,11(18,19)20)7-3-1-6(5-21)2-4-7/h1-4H
InChIKeyGWVWMRKXCKEKOL-UHFFFAOYSA-N
XLogP4.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 75360
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CID 26289
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CID 18021
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CID 76784
CID 76784
CID 67783
CID 67783
CID 44434099
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CID 96634
CID 96634
CID 67972
CID 67972
CID 67995
CID 67995
CID 142815
CID 142815
CID 164355
CID 164355
CID 77883
CID 77883

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile (CID 619794) is 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile is N#Cc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile?
The InChIKey is GWVWMRKXCKEKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F9N/c12-9(13,14)8(10(15,16)17,11(18,19)20)7-3-1-6(5-21)2-4-7/h1-4H.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile?
4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile has a molecular weight of 321.14 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]benzonitrile is sourced from PubChem (CID 619794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).