(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

C7H8ClF3N2O — CID 129480738

IUPAC(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESC[C@](O)(Cn1cc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C7H8ClF3N2O/c1-6(14,7(9,10)11)4-13-3-5(8)2-12-13/h2-3,14H,4H2,1H3/t6-/m0/s1
InChIKeyLAYHSLBBRBWCIY-LURJTMIESA-N
MW228.60 g/mol
LogP1.85
Rot. Bonds2

About (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 129480738) has the molecular formula C7H8ClF3N2O and a molecular weight of 228.60 g/mol. Its IUPAC name is (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID129480738
Molecular FormulaC7H8ClF3N2O
Molecular Weight228.60 g/mol
Exact Mass228.03
IUPAC Name(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESC[C@](O)(Cn1cc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C7H8ClF3N2O/c1-6(14,7(9,10)11)4-13-3-5(8)2-12-13/h2-3,14H,4H2,1H3/t6-/m0/s1
InChIKeyLAYHSLBBRBWCIY-LURJTMIESA-N
XLogP1.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.60
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 129480738) is (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is C[C@](O)(Cn1cc(Cl)cn1)C(F)(F)F.
What is the InChIKey of (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is LAYHSLBBRBWCIY-LURJTMIESA-N. The full InChI is InChI=1S/C7H8ClF3N2O/c1-6(14,7(9,10)11)4-13-3-5(8)2-12-13/h2-3,14H,4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 228.60 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 129480738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).