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

C10H10F3N5O — CID 104784465

IUPAC3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(N)ccc1-c1nnnn1CC(F)(F)F
InChIInChI=1S/C10H10F3N5O/c1-19-8-4-6(14)2-3-7(8)9-15-16-17-18(9)5-10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyFQDZGZSUMYPNFS-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.49
Rot. Bonds3

About 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 104784465) has the molecular formula C10H10F3N5O and a molecular weight of 273.22 g/mol. Its IUPAC name is 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID104784465
Molecular FormulaC10H10F3N5O
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(N)ccc1-c1nnnn1CC(F)(F)F
InChIInChI=1S/C10H10F3N5O/c1-19-8-4-6(14)2-3-7(8)9-15-16-17-18(9)5-10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyFQDZGZSUMYPNFS-UHFFFAOYSA-N
XLogP1.49
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.49
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 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 104784465) is 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is COc1cc(N)ccc1-c1nnnn1CC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is FQDZGZSUMYPNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O/c1-19-8-4-6(14)2-3-7(8)9-15-16-17-18(9)5-10(11,12)13/h2-4H,5,14H2,1H3.
What are the key properties of 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 273.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104784465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).