2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline

C15H14FN5O — CID 135178732

IUPAC2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2cc(F)c(N)cc2-c2nn[nH]n2)cc1C
InChIInChI=1S/C15H14FN5O/c1-8-5-9(3-4-14(8)22-2)10-6-12(16)13(17)7-11(10)15-18-20-21-19-15/h3-7H,17H2,1-2H3,(H,18,19,20,21)
InChIKeyTVBHVCUCJFPJSH-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.57
Rot. Bonds3

About 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline

2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline (PubChem CID 135178732) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline
PubChem CID135178732
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2cc(F)c(N)cc2-c2nn[nH]n2)cc1C
InChIInChI=1S/C15H14FN5O/c1-8-5-9(3-4-14(8)22-2)10-6-12(16)13(17)7-11(10)15-18-20-21-19-15/h3-7H,17H2,1-2H3,(H,18,19,20,21)
InChIKeyTVBHVCUCJFPJSH-UHFFFAOYSA-N
XLogP2.57
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.57
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 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline (CID 135178732) is 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline is COc1ccc(-c2cc(F)c(N)cc2-c2nn[nH]n2)cc1C.
What is the InChIKey of 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline?
The InChIKey is TVBHVCUCJFPJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c1-8-5-9(3-4-14(8)22-2)10-6-12(16)13(17)7-11(10)15-18-20-21-19-15/h3-7H,17H2,1-2H3,(H,18,19,20,21).
What are the key properties of 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline?
2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline has a molecular weight of 299.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methoxy-3-methylphenyl)-5-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 135178732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).