2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline

C12H13F2N5O — CID 61377030

IUPAC2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2C2CCOCC2)c(F)cc1F
InChIInChI=1S/C12H13F2N5O/c13-9-6-10(14)11(15)5-8(9)12-16-17-18-19(12)7-1-3-20-4-2-7/h5-7H,1-4,15H2
InChIKeyATWUSHXWIYQAFP-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.55
Rot. Bonds2

About 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline

2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline (PubChem CID 61377030) has the molecular formula C12H13F2N5O and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline
PubChem CID61377030
Molecular FormulaC12H13F2N5O
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2C2CCOCC2)c(F)cc1F
InChIInChI=1S/C12H13F2N5O/c13-9-6-10(14)11(15)5-8(9)12-16-17-18-19(12)7-1-3-20-4-2-7/h5-7H,1-4,15H2
InChIKeyATWUSHXWIYQAFP-UHFFFAOYSA-N
XLogP1.55
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline (CID 61377030) is 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline is Nc1cc(-c2nnnn2C2CCOCC2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline?
The InChIKey is ATWUSHXWIYQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O/c13-9-6-10(14)11(15)5-8(9)12-16-17-18-19(12)7-1-3-20-4-2-7/h5-7H,1-4,15H2.
What are the key properties of 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline?
2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline has a molecular weight of 281.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61377030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).