2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline

C11H12FN5 — CID 69392261

IUPAC2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1Cn1nnnc1C1CC1
InChIInChI=1S/C11H12FN5/c12-9-3-4-10(13)8(5-9)6-17-11(7-1-2-7)14-15-16-17/h3-5,7H,1-2,6,13H2
InChIKeyXUOZWTBHKNRQIP-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.32
Rot. Bonds3

About 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline

2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline (PubChem CID 69392261) has the molecular formula C11H12FN5 and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline
PubChem CID69392261
Molecular FormulaC11H12FN5
Molecular Weight233.25 g/mol
Exact Mass233.11
IUPAC Name2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1Cn1nnnc1C1CC1
InChIInChI=1S/C11H12FN5/c12-9-3-4-10(13)8(5-9)6-17-11(7-1-2-7)14-15-16-17/h3-5,7H,1-2,6,13H2
InChIKeyXUOZWTBHKNRQIP-UHFFFAOYSA-N
XLogP1.32
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
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 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline (CID 69392261) is 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline is Nc1ccc(F)cc1Cn1nnnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline?
The InChIKey is XUOZWTBHKNRQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5/c12-9-3-4-10(13)8(5-9)6-17-11(7-1-2-7)14-15-16-17/h3-5,7H,1-2,6,13H2.
What are the key properties of 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline?
2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline has a molecular weight of 233.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyltetrazol-1-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 69392261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).