4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

C11H12F3N5O2 — CID 61352694

IUPAC4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(N)c(-c2nnnn2CC(F)(F)F)cc1OC
InChIInChI=1S/C11H12F3N5O2/c1-20-8-3-6(7(15)4-9(8)21-2)10-16-17-18-19(10)5-11(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyFMSZPAJVLDBIED-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.50
Rot. Bonds4

About 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 61352694) has the molecular formula C11H12F3N5O2 and a molecular weight of 303.24 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID61352694
Molecular FormulaC11H12F3N5O2
Molecular Weight303.24 g/mol
Exact Mass303.09
IUPAC Name4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(N)c(-c2nnnn2CC(F)(F)F)cc1OC
InChIInChI=1S/C11H12F3N5O2/c1-20-8-3-6(7(15)4-9(8)21-2)10-16-17-18-19(10)5-11(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyFMSZPAJVLDBIED-UHFFFAOYSA-N
XLogP1.50
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 61352694) is 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is COc1cc(N)c(-c2nnnn2CC(F)(F)F)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is FMSZPAJVLDBIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O2/c1-20-8-3-6(7(15)4-9(8)21-2)10-16-17-18-19(10)5-11(12,13)14/h3-4H,5,15H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 303.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).