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

C11H12F3N5O — CID 63227108

IUPAC2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESCOc1ccc(-c2nnnn2CCC(F)(F)F)cc1N
InChIInChI=1S/C11H12F3N5O/c1-20-9-3-2-7(6-8(9)15)10-16-17-18-19(10)5-4-11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyBSGSRBSLRKKFCE-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.88
Rot. Bonds4

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

2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (PubChem CID 63227108) has the molecular formula C11H12F3N5O and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
PubChem CID63227108
Molecular FormulaC11H12F3N5O
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESCOc1ccc(-c2nnnn2CCC(F)(F)F)cc1N
InChIInChI=1S/C11H12F3N5O/c1-20-9-3-2-7(6-8(9)15)10-16-17-18-19(10)5-4-11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyBSGSRBSLRKKFCE-UHFFFAOYSA-N
XLogP1.88
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.88
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-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (CID 63227108) is 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is COc1ccc(-c2nnnn2CCC(F)(F)F)cc1N.
What is the InChIKey of 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The InChIKey is BSGSRBSLRKKFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O/c1-20-9-3-2-7(6-8(9)15)10-16-17-18-19(10)5-4-11(12,13)14/h2-3,6H,4-5,15H2,1H3.
What are the key properties of 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline has a molecular weight of 287.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63227108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).