2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide

C13H8F9N5O — CID 14253826

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9N5O/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(28)23-7-3-1-6(2-4-7)5-8-24-26-27-25-8/h1-4H,5H2,(H,23,28)(H,24,25,26,27)
InChIKeyYFGDRLLTYCJCBH-UHFFFAOYSA-N
MW421.22 g/mol
LogP3.20
Rot. Bonds6

About 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide

2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide (PubChem CID 14253826) has the molecular formula C13H8F9N5O and a molecular weight of 421.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide
PubChem CID14253826
Molecular FormulaC13H8F9N5O
Molecular Weight421.22 g/mol
Exact Mass421.06
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9N5O/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(28)23-7-3-1-6(2-4-7)5-8-24-26-27-25-8/h1-4H,5H2,(H,23,28)(H,24,25,26,27)
InChIKeyYFGDRLLTYCJCBH-UHFFFAOYSA-N
XLogP3.20
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide with MolForge

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Related Compounds

N-(3-(2H-Tetrazol-5-yl)phenyl)acetamide
CID 3055901
N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 890652
N1-(2,4-difluorophenyl)-2-(2H-1,2,3,4-tetraazol-5-yl)acetamide
CID 2799349
N-(2-Ethyl-phenyl)-3-phenyl-2-(1H-tetrazol-5-yl)-propionamide
CID 3170956
N-[2-(2H-Tetrazol-5-yl)phenyl]acetamide
CID 4440906
2-(1H-tetrazol-5-yl)acetanilide
CID 12590729
2-oxo-N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137628322
2,2,3,3,4,4,4-Heptafluoro-N-[4-(1H-tetrazol-5-ylmethyl)phenyl]butanamide
CID 14253809
N-[4-[(2H-Tetrazol-5-yl)methyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 14253811
N-[3-[(2H-Tetrazol-5-yl)methyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 14253813
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-N-[4-[(2H-tetrazol-5-yl)methyl]phenyl]nonanamide
CID 14253814
2,2,3,3,4,4,4-Heptafluoro-N-[2-(1H-tetrazol-5-ylmethyl)phenyl]butanamide
CID 14253815

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide (CID 14253826) is 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide is O=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide?
The InChIKey is YFGDRLLTYCJCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F9N5O/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(28)23-7-3-1-6(2-4-7)5-8-24-26-27-25-8/h1-4H,5H2,(H,23,28)(H,24,25,26,27).
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide?
2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide has a molecular weight of 421.22 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pentanamide is sourced from PubChem (CID 14253826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).