2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide

C17H9F16N5O — CID 14253814

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H9F16N5O/c18-9(19)11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(39)34-7-3-1-6(2-4-7)5-8-35-37-38-36-8/h1-4,9H,5H2,(H,34,39)(H,35,36,37,38)
InChIKeyVTNAUVUJVXMHJI-UHFFFAOYSA-N
MW603.26 g/mol
LogP5.44
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide (PubChem CID 14253814) has the molecular formula C17H9F16N5O and a molecular weight of 603.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide
PubChem CID14253814
Molecular FormulaC17H9F16N5O
Molecular Weight603.26 g/mol
Exact Mass603.06
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H9F16N5O/c18-9(19)11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(39)34-7-3-1-6(2-4-7)5-8-35-37-38-36-8/h1-4,9H,5H2,(H,34,39)(H,35,36,37,38)
InChIKeyVTNAUVUJVXMHJI-UHFFFAOYSA-N
XLogP5.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.26
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide (CID 14253814) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide is O=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide?
The InChIKey is VTNAUVUJVXMHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F16N5O/c18-9(19)11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(39)34-7-3-1-6(2-4-7)5-8-35-37-38-36-8/h1-4,9H,5H2,(H,34,39)(H,35,36,37,38).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide has a molecular weight of 603.26 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]nonanamide is sourced from PubChem (CID 14253814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).