N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline

C12H10F7N5 — CID 15164318

IUPACN-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C12H10F7N5/c13-10(14,11(15,16)12(17,18)19)6-20-8-3-1-7(2-4-8)5-9-21-23-24-22-9/h1-4,20H,5-6H2,(H,21,22,23,24)
InChIKeyFYVOPWHEFZFBLS-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.04
Rot. Bonds6

About N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline

N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 15164318) has the molecular formula C12H10F7N5 and a molecular weight of 357.23 g/mol. Its IUPAC name is N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound NameN-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID15164318
Molecular FormulaC12H10F7N5
Molecular Weight357.23 g/mol
Exact Mass357.08
IUPAC NameN-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C12H10F7N5/c13-10(14,11(15,16)12(17,18)19)6-20-8-3-1-7(2-4-8)5-9-21-23-24-22-9/h1-4,20H,5-6H2,(H,21,22,23,24)
InChIKeyFYVOPWHEFZFBLS-UHFFFAOYSA-N
XLogP3.04
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.04
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-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline (CID 15164318) is N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline is FC(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1.
What is the InChIKey of N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is FYVOPWHEFZFBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7N5/c13-10(14,11(15,16)12(17,18)19)6-20-8-3-1-7(2-4-8)5-9-21-23-24-22-9/h1-4,20H,5-6H2,(H,21,22,23,24).
What are the key properties of N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline?
N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 357.23 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 15164318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).