N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide

C16H9F9N2O2 — CID 4144064

IUPACN-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C16H9F9N2O2/c17-13(18,15(21,22)23)14(19,20)16(24,25)29-11-5-3-10(4-6-11)27-12(28)9-2-1-7-26-8-9/h1-8H,(H,27,28)
InChIKeyHNVMERIRLUAKLX-UHFFFAOYSA-N
MW432.24 g/mol
LogP5.14
Rot. Bonds6

About N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide

N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide (PubChem CID 4144064) has the molecular formula C16H9F9N2O2 and a molecular weight of 432.24 g/mol. Its IUPAC name is N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide
PubChem CID4144064
Molecular FormulaC16H9F9N2O2
Molecular Weight432.24 g/mol
Exact Mass432.05
IUPAC NameN-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C16H9F9N2O2/c17-13(18,15(21,22)23)14(19,20)16(24,25)29-11-5-3-10(4-6-11)27-12(28)9-2-1-7-26-8-9/h1-8H,(H,27,28)
InChIKeyHNVMERIRLUAKLX-UHFFFAOYSA-N
XLogP5.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.24
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide (CID 4144064) is N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1cccnc1.
What is the InChIKey of N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is HNVMERIRLUAKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F9N2O2/c17-13(18,15(21,22)23)14(19,20)16(24,25)29-11-5-3-10(4-6-11)27-12(28)9-2-1-7-26-8-9/h1-8H,(H,27,28).
What are the key properties of N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide?
N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 432.24 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 4144064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).