1-(1,1,1-trifluoropentan-2-yl)benzotriazole

C11H12F3N3 — CID 70935119

IUPAC1-(1,1,1-trifluoropentan-2-yl)benzotriazole
SMILESCCCC(n1nnc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-2-5-10(11(12,13)14)17-9-7-4-3-6-8(9)15-16-17/h3-4,6-7,10H,2,5H2,1H3
InChIKeyYCWQWOWXKMUUFE-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.33
Rot. Bonds3

About 1-(1,1,1-trifluoropentan-2-yl)benzotriazole

1-(1,1,1-trifluoropentan-2-yl)benzotriazole (PubChem CID 70935119) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(1,1,1-trifluoropentan-2-yl)benzotriazole.

Molecular Properties

Compound Name1-(1,1,1-trifluoropentan-2-yl)benzotriazole
PubChem CID70935119
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name1-(1,1,1-trifluoropentan-2-yl)benzotriazole
SMILESCCCC(n1nnc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-2-5-10(11(12,13)14)17-9-7-4-3-6-8(9)15-16-17/h3-4,6-7,10H,2,5H2,1H3
InChIKeyYCWQWOWXKMUUFE-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14661999
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
2-(benzotriazol-1-yl)-N-tert-butylpentan-1-amine
CID 83044953
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
CID 162787629
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
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CID 4562085

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoropentan-2-yl)benzotriazole?
The IUPAC name of 1-(1,1,1-trifluoropentan-2-yl)benzotriazole (CID 70935119) is 1-(1,1,1-trifluoropentan-2-yl)benzotriazole.
What is the SMILES notation for 1-(1,1,1-trifluoropentan-2-yl)benzotriazole?
The canonical SMILES for 1-(1,1,1-trifluoropentan-2-yl)benzotriazole is CCCC(n1nnc2ccccc21)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoropentan-2-yl)benzotriazole?
The InChIKey is YCWQWOWXKMUUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-2-5-10(11(12,13)14)17-9-7-4-3-6-8(9)15-16-17/h3-4,6-7,10H,2,5H2,1H3.
What are the key properties of 1-(1,1,1-trifluoropentan-2-yl)benzotriazole?
1-(1,1,1-trifluoropentan-2-yl)benzotriazole has a molecular weight of 243.23 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoropentan-2-yl)benzotriazole is sourced from PubChem (CID 70935119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).