2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide

C13H8F15N5O — CID 173369483

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide
SMILESO=C(NCC=CCc1nn[nH]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F15N5O/c14-7(15,6(34)29-4-2-1-3-5-30-32-33-31-5)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-2H,3-4H2,(H,29,34)(H,30,31,32,33)
InChIKeyYZIQPXGBSBKGSR-UHFFFAOYSA-N
MW535.21 g/mol
LogP3.79
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide (PubChem CID 173369483) has the molecular formula C13H8F15N5O and a molecular weight of 535.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide
PubChem CID173369483
Molecular FormulaC13H8F15N5O
Molecular Weight535.21 g/mol
Exact Mass535.05
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide
SMILESO=C(NCC=CCc1nn[nH]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F15N5O/c14-7(15,6(34)29-4-2-1-3-5-30-32-33-31-5)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-2H,3-4H2,(H,29,34)(H,30,31,32,33)
InChIKeyYZIQPXGBSBKGSR-UHFFFAOYSA-N
XLogP3.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.21
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide (CID 173369483) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide is O=C(NCC=CCc1nn[nH]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide?
The InChIKey is YZIQPXGBSBKGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F15N5O/c14-7(15,6(34)29-4-2-1-3-5-30-32-33-31-5)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-2H,3-4H2,(H,29,34)(H,30,31,32,33).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide has a molecular weight of 535.21 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2H-tetrazol-5-yl)but-2-enyl]octanamide is sourced from PubChem (CID 173369483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).