2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol

C21H18F4N2O4 — CID 46191677

IUPAC2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H18F4N2O4/c22-13-5-15(12-7-26-27(8-12)19(9-28,10-29)11-30)18-14-3-1-2-4-16(14)20(31,17(18)6-13)21(23,24)25/h1-8,28-31H,9-11H2
InChIKeyZRBSKAJTTXBPBY-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.14
Rot. Bonds5

About 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol

2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 46191677) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID46191677
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Name2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H18F4N2O4/c22-13-5-15(12-7-26-27(8-12)19(9-28,10-29)11-30)18-14-3-1-2-4-16(14)20(31,17(18)6-13)21(23,24)25/h1-8,28-31H,9-11H2
InChIKeyZRBSKAJTTXBPBY-UHFFFAOYSA-N
XLogP2.14
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol (CID 46191677) is 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is ZRBSKAJTTXBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c22-13-5-15(12-7-26-27(8-12)19(9-28,10-29)11-30)18-14-3-1-2-4-16(14)20(31,17(18)6-13)21(23,24)25/h1-8,28-31H,9-11H2.
What are the key properties of 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol?
2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 438.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 46191677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).