5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole

C8H8F4N2O — CID 175875549

IUPAC5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole
SMILESF[C@H](c1[nH]ncc1C(F)(F)F)C1COC1
InChIInChI=1S/C8H8F4N2O/c9-6(4-2-15-3-4)7-5(1-13-14-7)8(10,11)12/h1,4,6H,2-3H2,(H,13,14)/t6-/m0/s1
InChIKeyKRQADQZMDPIKBH-LURJTMIESA-N
MW224.16 g/mol
LogP2.09
Rot. Bonds2

About 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole

5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 175875549) has the molecular formula C8H8F4N2O and a molecular weight of 224.16 g/mol. Its IUPAC name is 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole
PubChem CID175875549
Molecular FormulaC8H8F4N2O
Molecular Weight224.16 g/mol
Exact Mass224.06
IUPAC Name5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole
SMILESF[C@H](c1[nH]ncc1C(F)(F)F)C1COC1
InChIInChI=1S/C8H8F4N2O/c9-6(4-2-15-3-4)7-5(1-13-14-7)8(10,11)12/h1,4,6H,2-3H2,(H,13,14)/t6-/m0/s1
InChIKeyKRQADQZMDPIKBH-LURJTMIESA-N
XLogP2.09
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole (CID 175875549) is 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole is F[C@H](c1[nH]ncc1C(F)(F)F)C1COC1.
What is the InChIKey of 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is KRQADQZMDPIKBH-LURJTMIESA-N. The full InChI is InChI=1S/C8H8F4N2O/c9-6(4-2-15-3-4)7-5(1-13-14-7)8(10,11)12/h1,4,6H,2-3H2,(H,13,14)/t6-/m0/s1.
What are the key properties of 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole?
5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 224.16 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-fluoro(oxetan-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 175875549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).