3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline

C11H11F4N5O — CID 63827408

IUPAC3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H11F4N5O/c12-9-5-7(16)1-2-8(9)10-17-18-19-20(10)3-4-21-6-11(13,14)15/h1-2,5H,3-4,6,16H2
InChIKeyIFIAHJZLQJMEIA-UHFFFAOYSA-N
MW305.24 g/mol
LogP1.64
Rot. Bonds5

About 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline

3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline (PubChem CID 63827408) has the molecular formula C11H11F4N5O and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline
PubChem CID63827408
Molecular FormulaC11H11F4N5O
Molecular Weight305.24 g/mol
Exact Mass305.09
IUPAC Name3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H11F4N5O/c12-9-5-7(16)1-2-8(9)10-17-18-19-20(10)3-4-21-6-11(13,14)15/h1-2,5H,3-4,6,16H2
InChIKeyIFIAHJZLQJMEIA-UHFFFAOYSA-N
XLogP1.64
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 51.64
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 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline (CID 63827408) is 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2CCOCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline?
The InChIKey is IFIAHJZLQJMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O/c12-9-5-7(16)1-2-8(9)10-17-18-19-20(10)3-4-21-6-11(13,14)15/h1-2,5H,3-4,6,16H2.
What are the key properties of 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline?
3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline has a molecular weight of 305.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 63827408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).