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

C15H14FN5O2 — CID 135178765

IUPAC4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2cc(F)c(N)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C15H14FN5O2/c1-22-13-4-3-8(5-14(13)23-2)9-6-11(16)12(17)7-10(9)15-18-20-21-19-15/h3-7H,17H2,1-2H3,(H,18,19,20,21)
InChIKeyQLUNDIDBLHJPPM-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.27
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline (PubChem CID 135178765) has the molecular formula C15H14FN5O2 and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline
PubChem CID135178765
Molecular FormulaC15H14FN5O2
Molecular Weight315.31 g/mol
Exact Mass315.11
IUPAC Name4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2cc(F)c(N)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C15H14FN5O2/c1-22-13-4-3-8(5-14(13)23-2)9-6-11(16)12(17)7-10(9)15-18-20-21-19-15/h3-7H,17H2,1-2H3,(H,18,19,20,21)
InChIKeyQLUNDIDBLHJPPM-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline (CID 135178765) is 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline is COc1ccc(-c2cc(F)c(N)cc2-c2nn[nH]n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The InChIKey is QLUNDIDBLHJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2/c1-22-13-4-3-8(5-14(13)23-2)9-6-11(16)12(17)7-10(9)15-18-20-21-19-15/h3-7H,17H2,1-2H3,(H,18,19,20,21).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
4-(3,4-dimethoxyphenyl)-2-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)-2-fluoro-5-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 135178765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).