1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol

C8H11F3N2O — CID 141365173

IUPAC1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol
SMILESCC(O)(CCc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-7(14,8(9,10)11)4-2-6-3-5-12-13-6/h3,5,14H,2,4H2,1H3,(H,12,13)
InChIKeyZIMIHFKOLVVAGP-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.66
Rot. Bonds3

About 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol

1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol (PubChem CID 141365173) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol
PubChem CID141365173
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol
SMILESCC(O)(CCc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-7(14,8(9,10)11)4-2-6-3-5-12-13-6/h3,5,14H,2,4H2,1H3,(H,12,13)
InChIKeyZIMIHFKOLVVAGP-UHFFFAOYSA-N
XLogP1.66
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 53792375
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CID 212846
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CID 657539
2-methyl-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-ol
CID 13418316
Pyrazole-5-pinacol
CID 129860490
1,1,1-trifluoro-2-(1H-pyrazol-5-yl)propan-2-ol
CID 22273607
1,1-difluoro-3-(1H-pyrazol-5-yl)propan-2-ol
CID 89310144
5-(6,6,6-trifluoro-5-methylhexan-2-yl)-1H-pyrazole
CID 135141870
5-(3,3-difluorobutyl)-1H-pyrazole
CID 141090057
1,1-difluoro-1-(1H-pyrazol-5-yl)propan-2-ol
CID 141356774
1,1,1,3,3,3-hexafluoro-2-(1H-pyrazol-5-ylmethyl)propan-2-ol
CID 141365191
(2R)-1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol
CID 141365200

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol (CID 141365173) is 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol is CC(O)(CCc1ccn[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol?
The InChIKey is ZIMIHFKOLVVAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-7(14,8(9,10)11)4-2-6-3-5-12-13-6/h3,5,14H,2,4H2,1H3,(H,12,13).
What are the key properties of 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol?
1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol has a molecular weight of 208.18 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-4-(1H-pyrazol-5-yl)butan-2-ol is sourced from PubChem (CID 141365173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).