4-(4-fluorobutyl)-1-propan-2-yltriazole

C9H16FN3 — CID 58384187

IUPAC4-(4-fluorobutyl)-1-propan-2-yltriazole
SMILESCC(C)n1cc(CCCCF)nn1
InChIInChI=1S/C9H16FN3/c1-8(2)13-7-9(11-12-13)5-3-4-6-10/h7-8H,3-6H2,1-2H3
InChIKeyCMEYJBCKTAMBND-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.15
Rot. Bonds5

About 4-(4-fluorobutyl)-1-propan-2-yltriazole

4-(4-fluorobutyl)-1-propan-2-yltriazole (PubChem CID 58384187) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-(4-fluorobutyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-(4-fluorobutyl)-1-propan-2-yltriazole
PubChem CID58384187
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name4-(4-fluorobutyl)-1-propan-2-yltriazole
SMILESCC(C)n1cc(CCCCF)nn1
InChIInChI=1S/C9H16FN3/c1-8(2)13-7-9(11-12-13)5-3-4-6-10/h7-8H,3-6H2,1-2H3
InChIKeyCMEYJBCKTAMBND-UHFFFAOYSA-N
XLogP2.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobutyl)-1-propan-2-yltriazole?
The IUPAC name of 4-(4-fluorobutyl)-1-propan-2-yltriazole (CID 58384187) is 4-(4-fluorobutyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4-(4-fluorobutyl)-1-propan-2-yltriazole?
The canonical SMILES for 4-(4-fluorobutyl)-1-propan-2-yltriazole is CC(C)n1cc(CCCCF)nn1.
What is the InChIKey of 4-(4-fluorobutyl)-1-propan-2-yltriazole?
The InChIKey is CMEYJBCKTAMBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-8(2)13-7-9(11-12-13)5-3-4-6-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(4-fluorobutyl)-1-propan-2-yltriazole?
4-(4-fluorobutyl)-1-propan-2-yltriazole has a molecular weight of 185.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobutyl)-1-propan-2-yltriazole is sourced from PubChem (CID 58384187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).