1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole

C8H14FN3 — CID 58459497

IUPAC1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole
SMILESCC(C)(C)Cn1cc(CF)nn1
InChIInChI=1S/C8H14FN3/c1-8(2,3)6-12-5-7(4-9)10-11-12/h5H,4,6H2,1-3H3
InChIKeySYBFIMRWRTWFKU-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.79
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole

1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole (PubChem CID 58459497) has the molecular formula C8H14FN3 and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole
PubChem CID58459497
Molecular FormulaC8H14FN3
Molecular Weight171.22 g/mol
Exact Mass171.12
IUPAC Name1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole
SMILESCC(C)(C)Cn1cc(CF)nn1
InChIInChI=1S/C8H14FN3/c1-8(2,3)6-12-5-7(4-9)10-11-12/h5H,4,6H2,1-3H3
InChIKeySYBFIMRWRTWFKU-UHFFFAOYSA-N
XLogP1.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole (CID 58459497) is 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole is CC(C)(C)Cn1cc(CF)nn1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole?
The InChIKey is SYBFIMRWRTWFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3/c1-8(2,3)6-12-5-7(4-9)10-11-12/h5H,4,6H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole?
1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole has a molecular weight of 171.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-(fluoromethyl)triazole is sourced from PubChem (CID 58459497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).