2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

C12H14F3N5O — CID 63227340

IUPAC2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESCCOc1ccc(-c2nnnn2CCC(F)(F)F)cc1N
InChIInChI=1S/C12H14F3N5O/c1-2-21-10-4-3-8(7-9(10)16)11-17-18-19-20(11)6-5-12(13,14)15/h3-4,7H,2,5-6,16H2,1H3
InChIKeyISTKXIPIKYCIMF-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.27
Rot. Bonds5

About 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (PubChem CID 63227340) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
PubChem CID63227340
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESCCOc1ccc(-c2nnnn2CCC(F)(F)F)cc1N
InChIInChI=1S/C12H14F3N5O/c1-2-21-10-4-3-8(7-9(10)16)11-17-18-19-20(11)6-5-12(13,14)15/h3-4,7H,2,5-6,16H2,1H3
InChIKeyISTKXIPIKYCIMF-UHFFFAOYSA-N
XLogP2.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.27
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-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (CID 63227340) is 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is CCOc1ccc(-c2nnnn2CCC(F)(F)F)cc1N.
What is the InChIKey of 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The InChIKey is ISTKXIPIKYCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-2-21-10-4-3-8(7-9(10)16)11-17-18-19-20(11)6-5-12(13,14)15/h3-4,7H,2,5-6,16H2,1H3.
What are the key properties of 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline has a molecular weight of 301.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63227340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).