3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline

C14H20FN5O — CID 106010868

IUPAC3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
SMILESCC(C)OCCCCn1nnnc1-c1ccc(N)cc1F
InChIInChI=1S/C14H20FN5O/c1-10(2)21-8-4-3-7-20-14(17-18-19-20)12-6-5-11(16)9-13(12)15/h5-6,9-10H,3-4,7-8,16H2,1-2H3
InChIKeyKWKDLFFVWICJKR-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.27
Rot. Bonds7

About 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline

3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline (PubChem CID 106010868) has the molecular formula C14H20FN5O and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
PubChem CID106010868
Molecular FormulaC14H20FN5O
Molecular Weight293.35 g/mol
Exact Mass293.17
IUPAC Name3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
SMILESCC(C)OCCCCn1nnnc1-c1ccc(N)cc1F
InChIInChI=1S/C14H20FN5O/c1-10(2)21-8-4-3-7-20-14(17-18-19-20)12-6-5-11(16)9-13(12)15/h5-6,9-10H,3-4,7-8,16H2,1-2H3
InChIKeyKWKDLFFVWICJKR-UHFFFAOYSA-N
XLogP2.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline (CID 106010868) is 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline is CC(C)OCCCCn1nnnc1-c1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The InChIKey is KWKDLFFVWICJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O/c1-10(2)21-8-4-3-7-20-14(17-18-19-20)12-6-5-11(16)9-13(12)15/h5-6,9-10H,3-4,7-8,16H2,1-2H3.
What are the key properties of 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline has a molecular weight of 293.35 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 106010868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).