2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol

C21H18F4N2O2 — CID 162559147

IUPAC2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
SMILESC[C@H](CO)Cn1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H18F4N2O2/c1-12(11-28)9-27-10-13(8-26-27)16-6-14(22)7-18-19(16)15-4-2-3-5-17(15)20(18,29)21(23,24)25/h2-8,10,12,28-29H,9,11H2,1H3/t12-,20?/m0/s1
InChIKeyUPOIFOXODWZPKG-SVZXGPMESA-N
MW406.38 g/mol
LogP4.10
Rot. Bonds4

About 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol

2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol (PubChem CID 162559147) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol.

Molecular Properties

Compound Name2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
PubChem CID162559147
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
SMILESC[C@H](CO)Cn1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H18F4N2O2/c1-12(11-28)9-27-10-13(8-26-27)16-6-14(22)7-18-19(16)15-4-2-3-5-17(15)20(18,29)21(23,24)25/h2-8,10,12,28-29H,9,11H2,1H3/t12-,20?/m0/s1
InChIKeyUPOIFOXODWZPKG-SVZXGPMESA-N
XLogP4.10
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
The IUPAC name of 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol (CID 162559147) is 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol.
What is the SMILES notation for 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
The canonical SMILES for 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol is C[C@H](CO)Cn1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
The InChIKey is UPOIFOXODWZPKG-SVZXGPMESA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-12(11-28)9-27-10-13(8-26-27)16-6-14(22)7-18-19(16)15-4-2-3-5-17(15)20(18,29)21(23,24)25/h2-8,10,12,28-29H,9,11H2,1H3/t12-,20?/m0/s1.
What are the key properties of 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol has a molecular weight of 406.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol is sourced from PubChem (CID 162559147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).