2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide

C11H8F5N5O — CID 14253821

IUPAC2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F5N5O/c12-10(13,11(14,15)16)9(22)17-7-3-1-6(2-4-7)5-8-18-20-21-19-8/h1-4H,5H2,(H,17,22)(H,18,19,20,21)
InChIKeyOAYSLYRXTSDVAZ-UHFFFAOYSA-N
MW321.21 g/mol
LogP1.93
Rot. Bonds4

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

2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide (PubChem CID 14253821) has the molecular formula C11H8F5N5O and a molecular weight of 321.21 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide
PubChem CID14253821
Molecular FormulaC11H8F5N5O
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC Name2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide
SMILESO=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F5N5O/c12-10(13,11(14,15)16)9(22)17-7-3-1-6(2-4-7)5-8-18-20-21-19-8/h1-4H,5H2,(H,17,22)(H,18,19,20,21)
InChIKeyOAYSLYRXTSDVAZ-UHFFFAOYSA-N
XLogP1.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.93
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 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide (CID 14253821) is 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide is O=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide?
The InChIKey is OAYSLYRXTSDVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N5O/c12-10(13,11(14,15)16)9(22)17-7-3-1-6(2-4-7)5-8-18-20-21-19-8/h1-4H,5H2,(H,17,22)(H,18,19,20,21).
What are the key properties of 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide?
2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide has a molecular weight of 321.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 14253821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).