1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

C12H16F6N2O — CID 103312534

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESCCC(C)n1ccc(CC(O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H16F6N2O/c1-3-7(2)20-5-4-8(19-20)6-9(21)10(11(13,14)15)12(16,17)18/h4-5,7,9-10,21H,3,6H2,1-2H3
InChIKeySNIMVNAWSWCSNU-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.50
Rot. Bonds5

About 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (PubChem CID 103312534) has the molecular formula C12H16F6N2O and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
PubChem CID103312534
Molecular FormulaC12H16F6N2O
Molecular Weight318.26 g/mol
Exact Mass318.12
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESCCC(C)n1ccc(CC(O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H16F6N2O/c1-3-7(2)20-5-4-8(19-20)6-9(21)10(11(13,14)15)12(16,17)18/h4-5,7,9-10,21H,3,6H2,1-2H3
InChIKeySNIMVNAWSWCSNU-UHFFFAOYSA-N
XLogP3.50
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (CID 103312534) is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is CCC(C)n1ccc(CC(O)C(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The InChIKey is SNIMVNAWSWCSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6N2O/c1-3-7(2)20-5-4-8(19-20)6-9(21)10(11(13,14)15)12(16,17)18/h4-5,7,9-10,21H,3,6H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol has a molecular weight of 318.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 103312534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).