4-(fluoromethyl)-1-heptan-4-yltriazole

C10H18FN3 — CID 131994332

IUPAC4-(fluoromethyl)-1-heptan-4-yltriazole
SMILESCCCC(CCC)n1cc(CF)nn1
InChIInChI=1S/C10H18FN3/c1-3-5-10(6-4-2)14-8-9(7-11)12-13-14/h8,10H,3-7H2,1-2H3
InChIKeyPPZNHMXVOCLULD-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.89
Rot. Bonds6

About 4-(fluoromethyl)-1-heptan-4-yltriazole

4-(fluoromethyl)-1-heptan-4-yltriazole (PubChem CID 131994332) has the molecular formula C10H18FN3 and a molecular weight of 199.27 g/mol. Its IUPAC name is 4-(fluoromethyl)-1-heptan-4-yltriazole.

Molecular Properties

Compound Name4-(fluoromethyl)-1-heptan-4-yltriazole
PubChem CID131994332
Molecular FormulaC10H18FN3
Molecular Weight199.27 g/mol
Exact Mass199.15
IUPAC Name4-(fluoromethyl)-1-heptan-4-yltriazole
SMILESCCCC(CCC)n1cc(CF)nn1
InChIInChI=1S/C10H18FN3/c1-3-5-10(6-4-2)14-8-9(7-11)12-13-14/h8,10H,3-7H2,1-2H3
InChIKeyPPZNHMXVOCLULD-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1-heptan-4-yltriazole?
The IUPAC name of 4-(fluoromethyl)-1-heptan-4-yltriazole (CID 131994332) is 4-(fluoromethyl)-1-heptan-4-yltriazole.
What is the SMILES notation for 4-(fluoromethyl)-1-heptan-4-yltriazole?
The canonical SMILES for 4-(fluoromethyl)-1-heptan-4-yltriazole is CCCC(CCC)n1cc(CF)nn1.
What is the InChIKey of 4-(fluoromethyl)-1-heptan-4-yltriazole?
The InChIKey is PPZNHMXVOCLULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3/c1-3-5-10(6-4-2)14-8-9(7-11)12-13-14/h8,10H,3-7H2,1-2H3.
What are the key properties of 4-(fluoromethyl)-1-heptan-4-yltriazole?
4-(fluoromethyl)-1-heptan-4-yltriazole has a molecular weight of 199.27 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1-heptan-4-yltriazole is sourced from PubChem (CID 131994332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).