3-(5-fluorobenzotriazol-2-yl)propan-1-amine

C9H11FN4 — CID 83968896

IUPAC3-(5-fluorobenzotriazol-2-yl)propan-1-amine
SMILESNCCCn1nc2ccc(F)cc2n1
InChIInChI=1S/C9H11FN4/c10-7-2-3-8-9(6-7)13-14(12-8)5-1-4-11/h2-3,6H,1,4-5,11H2
InChIKeyMFVAGTONCWFCMS-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.92
Rot. Bonds3

About 3-(5-fluorobenzotriazol-2-yl)propan-1-amine

3-(5-fluorobenzotriazol-2-yl)propan-1-amine (PubChem CID 83968896) has the molecular formula C9H11FN4 and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-(5-fluorobenzotriazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-fluorobenzotriazol-2-yl)propan-1-amine
PubChem CID83968896
Molecular FormulaC9H11FN4
Molecular Weight194.21 g/mol
Exact Mass194.10
IUPAC Name3-(5-fluorobenzotriazol-2-yl)propan-1-amine
SMILESNCCCn1nc2ccc(F)cc2n1
InChIInChI=1S/C9H11FN4/c10-7-2-3-8-9(6-7)13-14(12-8)5-1-4-11/h2-3,6H,1,4-5,11H2
InChIKeyMFVAGTONCWFCMS-UHFFFAOYSA-N
XLogP0.92
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluorobenzotriazol-2-yl)propan-1-amine?
The IUPAC name of 3-(5-fluorobenzotriazol-2-yl)propan-1-amine (CID 83968896) is 3-(5-fluorobenzotriazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(5-fluorobenzotriazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(5-fluorobenzotriazol-2-yl)propan-1-amine is NCCCn1nc2ccc(F)cc2n1.
What is the InChIKey of 3-(5-fluorobenzotriazol-2-yl)propan-1-amine?
The InChIKey is MFVAGTONCWFCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4/c10-7-2-3-8-9(6-7)13-14(12-8)5-1-4-11/h2-3,6H,1,4-5,11H2.
What are the key properties of 3-(5-fluorobenzotriazol-2-yl)propan-1-amine?
3-(5-fluorobenzotriazol-2-yl)propan-1-amine has a molecular weight of 194.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluorobenzotriazol-2-yl)propan-1-amine is sourced from PubChem (CID 83968896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).