4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline

C15H14FN5O2 — CID 138696780

IUPAC4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2c(F)cc(N)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C15H14FN5O2/c1-22-12-4-3-8(5-13(12)23-2)14-10(15-18-20-21-19-15)6-9(17)7-11(14)16/h3-7H,17H2,1-2H3,(H,18,19,20,21)
InChIKeyPNYMSHLLFSQUMQ-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.27
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline

4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline (PubChem CID 138696780) has the molecular formula C15H14FN5O2 and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline
PubChem CID138696780
Molecular FormulaC15H14FN5O2
Molecular Weight315.31 g/mol
Exact Mass315.11
IUPAC Name4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2c(F)cc(N)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C15H14FN5O2/c1-22-12-4-3-8(5-13(12)23-2)14-10(15-18-20-21-19-15)6-9(17)7-11(14)16/h3-7H,17H2,1-2H3,(H,18,19,20,21)
InChIKeyPNYMSHLLFSQUMQ-UHFFFAOYSA-N
XLogP2.27
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline (CID 138696780) is 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline is COc1ccc(-c2c(F)cc(N)cc2-c2nn[nH]n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline?
The InChIKey is PNYMSHLLFSQUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2/c1-22-12-4-3-8(5-13(12)23-2)14-10(15-18-20-21-19-15)6-9(17)7-11(14)16/h3-7H,17H2,1-2H3,(H,18,19,20,21).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline?
4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline has a molecular weight of 315.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-fluoro-5-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 138696780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).