2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol

C24H22F4N2O2 — CID 59492888

IUPAC2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
SMILESOCC1(n2cc(-c3cc(F)cc4c3-c3ccccc3C4(O)C(F)(F)F)cn2)CCCCC1
InChIInChI=1S/C24H22F4N2O2/c25-16-10-18(15-12-29-30(13-15)22(14-31)8-4-1-5-9-22)21-17-6-2-3-7-19(17)23(32,20(21)11-16)24(26,27)28/h2-3,6-7,10-13,31-32H,1,4-5,8-9,14H2
InChIKeyAIYRAHXSBJWWGI-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.12
Rot. Bonds3

About 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol

2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol (PubChem CID 59492888) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol.

Molecular Properties

Compound Name2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
PubChem CID59492888
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
SMILESOCC1(n2cc(-c3cc(F)cc4c3-c3ccccc3C4(O)C(F)(F)F)cn2)CCCCC1
InChIInChI=1S/C24H22F4N2O2/c25-16-10-18(15-12-29-30(13-15)22(14-31)8-4-1-5-9-22)21-17-6-2-3-7-19(17)23(32,20(21)11-16)24(26,27)28/h2-3,6-7,10-13,31-32H,1,4-5,8-9,14H2
InChIKeyAIYRAHXSBJWWGI-UHFFFAOYSA-N
XLogP5.12
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.12
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-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
The IUPAC name of 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol (CID 59492888) is 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol.
What is the SMILES notation for 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
The canonical SMILES for 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol is OCC1(n2cc(-c3cc(F)cc4c3-c3ccccc3C4(O)C(F)(F)F)cn2)CCCCC1.
What is the InChIKey of 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
The InChIKey is AIYRAHXSBJWWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c25-16-10-18(15-12-29-30(13-15)22(14-31)8-4-1-5-9-22)21-17-6-2-3-7-19(17)23(32,20(21)11-16)24(26,27)28/h2-3,6-7,10-13,31-32H,1,4-5,8-9,14H2.
What are the key properties of 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol?
2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol has a molecular weight of 446.44 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol is sourced from PubChem (CID 59492888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).