3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline

C14H18FN5O — CID 106003127

IUPAC3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline
SMILESNc1cc(F)cc(-c2nnnn2CCC2CCCCO2)c1
InChIInChI=1S/C14H18FN5O/c15-11-7-10(8-12(16)9-11)14-17-18-19-20(14)5-4-13-3-1-2-6-21-13/h7-9,13H,1-6,16H2
InChIKeyLFDJPECHAFLKDC-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.02
Rot. Bonds4

About 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline

3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline (PubChem CID 106003127) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline
PubChem CID106003127
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline
SMILESNc1cc(F)cc(-c2nnnn2CCC2CCCCO2)c1
InChIInChI=1S/C14H18FN5O/c15-11-7-10(8-12(16)9-11)14-17-18-19-20(14)5-4-13-3-1-2-6-21-13/h7-9,13H,1-6,16H2
InChIKeyLFDJPECHAFLKDC-UHFFFAOYSA-N
XLogP2.02
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
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 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline (CID 106003127) is 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline is Nc1cc(F)cc(-c2nnnn2CCC2CCCCO2)c1.
What is the InChIKey of 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline?
The InChIKey is LFDJPECHAFLKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c15-11-7-10(8-12(16)9-11)14-17-18-19-20(14)5-4-13-3-1-2-6-21-13/h7-9,13H,1-6,16H2.
What are the key properties of 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline?
3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline has a molecular weight of 291.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 106003127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).