4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile

C13H5F12N — CID 139245514

IUPAC4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile
SMILESN#Cc1ccc(C(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H5F12N/c14-8(7-3-1-6(5-26)2-4-7)9(11(17,18)19,12(20,21)22)10(15,16)13(23,24)25/h1-4,8H
InChIKeyNJIQZWYEUXTMGL-UHFFFAOYSA-N
MW403.17 g/mol
LogP5.88
Rot. Bonds3

About 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile

4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile (PubChem CID 139245514) has the molecular formula C13H5F12N and a molecular weight of 403.17 g/mol. Its IUPAC name is 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile
PubChem CID139245514
Molecular FormulaC13H5F12N
Molecular Weight403.17 g/mol
Exact Mass403.02
IUPAC Name4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile
SMILESN#Cc1ccc(C(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H5F12N/c14-8(7-3-1-6(5-26)2-4-7)9(11(17,18)19,12(20,21)22)10(15,16)13(23,24)25/h1-4,8H
InChIKeyNJIQZWYEUXTMGL-UHFFFAOYSA-N
XLogP5.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.17
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile?
The IUPAC name of 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile (CID 139245514) is 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile.
What is the SMILES notation for 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile?
The canonical SMILES for 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile is N#Cc1ccc(C(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile?
The InChIKey is NJIQZWYEUXTMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F12N/c14-8(7-3-1-6(5-26)2-4-7)9(11(17,18)19,12(20,21)22)10(15,16)13(23,24)25/h1-4,8H.
What are the key properties of 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile?
4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile has a molecular weight of 403.17 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile is sourced from PubChem (CID 139245514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).