4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline

C15H12F3N5O — CID 159391087

IUPAC4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCOc1cc(-c2ccc(N)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N5O/c1-24-11-5-8(4-9(6-11)15(16,17)18)12-3-2-10(19)7-13(12)14-20-22-23-21-14/h2-7H,19H2,1H3,(H,20,21,22,23)
InChIKeyLMCWAWPISUECQM-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.14
Rot. Bonds3

About 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline

4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline (PubChem CID 159391087) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline
PubChem CID159391087
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC Name4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCOc1cc(-c2ccc(N)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N5O/c1-24-11-5-8(4-9(6-11)15(16,17)18)12-3-2-10(19)7-13(12)14-20-22-23-21-14/h2-7H,19H2,1H3,(H,20,21,22,23)
InChIKeyLMCWAWPISUECQM-UHFFFAOYSA-N
XLogP3.14
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline (CID 159391087) is 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline is COc1cc(-c2ccc(N)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is LMCWAWPISUECQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c1-24-11-5-8(4-9(6-11)15(16,17)18)12-3-2-10(19)7-13(12)14-20-22-23-21-14/h2-7H,19H2,1H3,(H,20,21,22,23).
What are the key properties of 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline?
4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 335.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 159391087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).