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

C14H10F3N5O — CID 138696661

IUPAC3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccc(-c2ccc(OC(F)(F)F)cc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)23-10-4-1-8(2-5-10)11-6-3-9(18)7-12(11)13-19-21-22-20-13/h1-7H,18H2,(H,19,20,21,22)
InChIKeyMFYOUJBPBXSPSJ-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.01
Rot. Bonds3

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

3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 138696661) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID138696661
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccc(-c2ccc(OC(F)(F)F)cc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)23-10-4-1-8(2-5-10)11-6-3-9(18)7-12(11)13-19-21-22-20-13/h1-7H,18H2,(H,19,20,21,22)
InChIKeyMFYOUJBPBXSPSJ-UHFFFAOYSA-N
XLogP3.01
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.01
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 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline (CID 138696661) is 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline is Nc1ccc(-c2ccc(OC(F)(F)F)cc2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is MFYOUJBPBXSPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c15-14(16,17)23-10-4-1-8(2-5-10)11-6-3-9(18)7-12(11)13-19-21-22-20-13/h1-7H,18H2,(H,19,20,21,22).
What are the key properties of 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline?
3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 321.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 138696661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).