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

C14H12FN5O — CID 135179130

IUPAC4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2ccc(N)cc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C14H12FN5O/c1-21-13-5-2-8(6-12(13)15)10-4-3-9(16)7-11(10)14-17-19-20-18-14/h2-7H,16H2,1H3,(H,17,18,19,20)
InChIKeyNRWIPGDXQWHJLC-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.26
Rot. Bonds3

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

4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline (PubChem CID 135179130) has the molecular formula C14H12FN5O and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline
PubChem CID135179130
Molecular FormulaC14H12FN5O
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2ccc(N)cc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C14H12FN5O/c1-21-13-5-2-8(6-12(13)15)10-4-3-9(16)7-11(10)14-17-19-20-18-14/h2-7H,16H2,1H3,(H,17,18,19,20)
InChIKeyNRWIPGDXQWHJLC-UHFFFAOYSA-N
XLogP2.26
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.26
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-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline (CID 135179130) is 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline is COc1ccc(-c2ccc(N)cc2-c2nn[nH]n2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is NRWIPGDXQWHJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O/c1-21-13-5-2-8(6-12(13)15)10-4-3-9(16)7-11(10)14-17-19-20-18-14/h2-7H,16H2,1H3,(H,17,18,19,20).
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline?
4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 285.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 135179130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).