4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine

C29H24F11N3O2 — CID 161156978

IUPAC4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)C(F)(F)F.N#Cc1ccc(F)cc1
InChIInChI=1S/C11H12F5NO.C11H8F5NO.C7H4FN/c2*1-7(10(12,13)11(14,15)16)18-9-4-2-8(6-17)3-5-9;8-7-3-1-6(5-9)2-4-7/h2-5,7H,6,17H2,1H3;2-5,7H,1H3;1-4H
InChIKeyUPKOPQJPYREFCP-UHFFFAOYSA-N
MW655.51 g/mol
LogP8.33
Rot. Bonds7

About 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine

4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine (PubChem CID 161156978) has the molecular formula C29H24F11N3O2 and a molecular weight of 655.51 g/mol. Its IUPAC name is 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine
PubChem CID161156978
Molecular FormulaC29H24F11N3O2
Molecular Weight655.51 g/mol
Exact Mass655.17
IUPAC Name4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)C(F)(F)F.N#Cc1ccc(F)cc1
InChIInChI=1S/C11H12F5NO.C11H8F5NO.C7H4FN/c2*1-7(10(12,13)11(14,15)16)18-9-4-2-8(6-17)3-5-9;8-7-3-1-6(5-9)2-4-7/h2-5,7H,6,17H2,1H3;2-5,7H,1H3;1-4H
InChIKeyUPKOPQJPYREFCP-UHFFFAOYSA-N
XLogP8.33
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.51
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
The IUPAC name of 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine (CID 161156978) is 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine.
What is the SMILES notation for 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
The canonical SMILES for 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine is CC(Oc1ccc(C#N)cc1)C(F)(F)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)C(F)(F)F.N#Cc1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
The InChIKey is UPKOPQJPYREFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO.C11H8F5NO.C7H4FN/c2*1-7(10(12,13)11(14,15)16)18-9-4-2-8(6-17)3-5-9;8-7-3-1-6(5-9)2-4-7/h2-5,7H,6,17H2,1H3;2-5,7H,1H3;1-4H.
What are the key properties of 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine has a molecular weight of 655.51 g/mol, XLogP of 8.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzonitrile;4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine is sourced from PubChem (CID 161156978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).