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

C12H4F11N — CID 139653198

IUPAC4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
SMILESN#Cc1ccc(C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H4F11N/c13-8(14,7-3-1-6(5-24)2-4-7)10(16,17)9(15,11(18,19)20)12(21,22)23/h1-4H
InChIKeyBYCKUHPBILZOOW-UHFFFAOYSA-N
MW371.15 g/mol
LogP5.12
Rot. Bonds3

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

4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile (PubChem CID 139653198) has the molecular formula C12H4F11N and a molecular weight of 371.15 g/mol. Its IUPAC name is 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
PubChem CID139653198
Molecular FormulaC12H4F11N
Molecular Weight371.15 g/mol
Exact Mass371.02
IUPAC Name4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
SMILESN#Cc1ccc(C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H4F11N/c13-8(14,7-3-1-6(5-24)2-4-7)10(16,17)9(15,11(18,19)20)12(21,22)23/h1-4H
InChIKeyBYCKUHPBILZOOW-UHFFFAOYSA-N
XLogP5.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.15
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
CID 71320861
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
CID 156764613
2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile
CID 21463671
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile
CID 170560421
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile
CID 139245514
4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile
CID 11185356

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile?
The IUPAC name of 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile (CID 139653198) is 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile.
What is the SMILES notation for 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile?
The canonical SMILES for 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile is N#Cc1ccc(C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile?
The InChIKey is BYCKUHPBILZOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F11N/c13-8(14,7-3-1-6(5-24)2-4-7)10(16,17)9(15,11(18,19)20)12(21,22)23/h1-4H.
What are the key properties of 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile?
4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile has a molecular weight of 371.15 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile is sourced from PubChem (CID 139653198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).