2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide

C16H21F2N5O — CID 15164321

IUPAC2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide
SMILESCCCCCCC(F)(F)C(=O)Nc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C16H21F2N5O/c1-2-3-4-5-10-16(17,18)15(24)19-13-8-6-12(7-9-13)11-14-20-22-23-21-14/h6-9H,2-5,10-11H2,1H3,(H,19,24)(H,20,21,22,23)
InChIKeyYLXUCXSEVZJCMC-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.33
Rot. Bonds9

About 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide

2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide (PubChem CID 15164321) has the molecular formula C16H21F2N5O and a molecular weight of 337.37 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide
PubChem CID15164321
Molecular FormulaC16H21F2N5O
Molecular Weight337.37 g/mol
Exact Mass337.17
IUPAC Name2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide
SMILESCCCCCCC(F)(F)C(=O)Nc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C16H21F2N5O/c1-2-3-4-5-10-16(17,18)15(24)19-13-8-6-12(7-9-13)11-14-20-22-23-21-14/h6-9H,2-5,10-11H2,1H3,(H,19,24)(H,20,21,22,23)
InChIKeyYLXUCXSEVZJCMC-UHFFFAOYSA-N
XLogP3.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?
The IUPAC name of 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide (CID 15164321) is 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide.
What is the SMILES notation for 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?
The canonical SMILES for 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide is CCCCCCC(F)(F)C(=O)Nc1ccc(Cc2nn[nH]n2)cc1.
What is the InChIKey of 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?
The InChIKey is YLXUCXSEVZJCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O/c1-2-3-4-5-10-16(17,18)15(24)19-13-8-6-12(7-9-13)11-14-20-22-23-21-14/h6-9H,2-5,10-11H2,1H3,(H,19,24)(H,20,21,22,23).
What are the key properties of 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide?
2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide has a molecular weight of 337.37 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]octanamide is sourced from PubChem (CID 15164321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).