N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline

C16H10F15N5 — CID 15164319

IUPACN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C16H10F15N5/c17-10(18,6-32-8-3-1-7(2-4-8)5-9-33-35-36-34-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-4,32H,5-6H2,(H,33,34,35,36)
InChIKeyQRKIZZRPTVWFRB-UHFFFAOYSA-N
MW557.26 g/mol
LogP5.58
Rot. Bonds10

About N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline

N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 15164319) has the molecular formula C16H10F15N5 and a molecular weight of 557.26 g/mol. Its IUPAC name is N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID15164319
Molecular FormulaC16H10F15N5
Molecular Weight557.26 g/mol
Exact Mass557.07
IUPAC NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C16H10F15N5/c17-10(18,6-32-8-3-1-7(2-4-8)5-9-33-35-36-34-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-4,32H,5-6H2,(H,33,34,35,36)
InChIKeyQRKIZZRPTVWFRB-UHFFFAOYSA-N
XLogP5.58
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 55.58
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 N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline (CID 15164319) is N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1.
What is the InChIKey of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is QRKIZZRPTVWFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F15N5/c17-10(18,6-32-8-3-1-7(2-4-8)5-9-33-35-36-34-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-4,32H,5-6H2,(H,33,34,35,36).
What are the key properties of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 557.26 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-4-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 15164319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).