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

C9H10F6N2O — CID 103312451

IUPAC4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol
SMILESCn1cc(CC(O)C(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C9H10F6N2O/c1-17-4-5(3-16-17)2-6(18)7(8(10,11)12)9(13,14)15/h3-4,6-7,18H,2H2,1H3
InChIKeyIQFPRNKYKJTVKE-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.06
Rot. Bonds3

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

4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol (PubChem CID 103312451) has the molecular formula C9H10F6N2O and a molecular weight of 276.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol
PubChem CID103312451
Molecular FormulaC9H10F6N2O
Molecular Weight276.18 g/mol
Exact Mass276.07
IUPAC Name4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol
SMILESCn1cc(CC(O)C(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C9H10F6N2O/c1-17-4-5(3-16-17)2-6(18)7(8(10,11)12)9(13,14)15/h3-4,6-7,18H,2H2,1H3
InChIKeyIQFPRNKYKJTVKE-UHFFFAOYSA-N
XLogP2.06
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 64541540
2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 115780286
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-amine
CID 79954244
3-methyl-1-(1-methylpyrazol-4-yl)pentane-2,3-diol
CID 103448660
3-ethyl-1-(1-methylpyrazol-4-yl)heptan-2-ol
CID 115780380
1-methoxy-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62127498
1-(1-methylpyrazol-4-yl)-3-phenylpentan-2-ol
CID 115780396
1-cyclopropyl-1-ethoxy-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 116712818
1,1-difluoro-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 103516463
2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 112566058
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol?
The IUPAC name of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol (CID 103312451) is 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol is Cn1cc(CC(O)C(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol?
The InChIKey is IQFPRNKYKJTVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6N2O/c1-17-4-5(3-16-17)2-6(18)7(8(10,11)12)9(13,14)15/h3-4,6-7,18H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol?
4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol has a molecular weight of 276.18 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 103312451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).