5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline

C11H13F2N5O — CID 61351435

IUPAC5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline
SMILESCCOCCn1nnnc1-c1cc(N)c(F)cc1F
InChIInChI=1S/C11H13F2N5O/c1-2-19-4-3-18-11(15-16-17-18)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3
InChIKeyDJTKLUYAMJTIAQ-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.24
Rot. Bonds5

About 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline

5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline (PubChem CID 61351435) has the molecular formula C11H13F2N5O and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline
PubChem CID61351435
Molecular FormulaC11H13F2N5O
Molecular Weight269.25 g/mol
Exact Mass269.11
IUPAC Name5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline
SMILESCCOCCn1nnnc1-c1cc(N)c(F)cc1F
InChIInChI=1S/C11H13F2N5O/c1-2-19-4-3-18-11(15-16-17-18)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3
InChIKeyDJTKLUYAMJTIAQ-UHFFFAOYSA-N
XLogP1.24
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline?
The IUPAC name of 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline (CID 61351435) is 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline.
What is the SMILES notation for 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline?
The canonical SMILES for 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline is CCOCCn1nnnc1-c1cc(N)c(F)cc1F.
What is the InChIKey of 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline?
The InChIKey is DJTKLUYAMJTIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O/c1-2-19-4-3-18-11(15-16-17-18)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3.
What are the key properties of 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline?
5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline has a molecular weight of 269.25 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline is sourced from PubChem (CID 61351435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).