1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene

C21H16F12 — CID 91006512

IUPAC1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene
SMILESCC(CCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F12/c1-12(14-6-10-16(11-7-14)18(24,25)26)2-3-13-4-8-15(9-5-13)17(22,23)19(27,28)20(29,30)21(31,32)33/h4-12H,2-3H2,1H3
InChIKeyCEOKOKNJQTWBND-UHFFFAOYSA-N
MW496.34 g/mol
LogP8.37
Rot. Bonds7

About 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene

1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene (PubChem CID 91006512) has the molecular formula C21H16F12 and a molecular weight of 496.34 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene
PubChem CID91006512
Molecular FormulaC21H16F12
Molecular Weight496.34 g/mol
Exact Mass496.11
IUPAC Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene
SMILESCC(CCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F12/c1-12(14-6-10-16(11-7-14)18(24,25)26)2-3-13-4-8-15(9-5-13)17(22,23)19(27,28)20(29,30)21(31,32)33/h4-12H,2-3H2,1H3
InChIKeyCEOKOKNJQTWBND-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene (CID 91006512) is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene is CC(CCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene?
The InChIKey is CEOKOKNJQTWBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F12/c1-12(14-6-10-16(11-7-14)18(24,25)26)2-3-13-4-8-15(9-5-13)17(22,23)19(27,28)20(29,30)21(31,32)33/h4-12H,2-3H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene?
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene has a molecular weight of 496.34 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene is sourced from PubChem (CID 91006512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).