3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile

C21H12F3NO — CID 59493056

IUPAC3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)c1
InChIInChI=1S/C21H12F3NO/c22-21(23,24)20(26)18-7-2-1-6-16(18)17-9-8-15(11-19(17)20)14-5-3-4-13(10-14)12-25/h1-11,26H
InChIKeyFDVIKSFIFSVKGL-UHFFFAOYSA-N
MW351.33 g/mol
LogP5.00
Rot. Bonds1

About 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile

3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile (PubChem CID 59493056) has the molecular formula C21H12F3NO and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile
PubChem CID59493056
Molecular FormulaC21H12F3NO
Molecular Weight351.33 g/mol
Exact Mass351.09
IUPAC Name3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)c1
InChIInChI=1S/C21H12F3NO/c22-21(23,24)20(26)18-7-2-1-6-16(18)17-9-8-15(11-19(17)20)14-5-3-4-13(10-14)12-25/h1-11,26H
InChIKeyFDVIKSFIFSVKGL-UHFFFAOYSA-N
XLogP5.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenyl-9-(trifluoromethyl)fluoren-9-ol
CID 59493041
2-Methyl-9-(trifluoromethyl)fluoren-9-ol
CID 59493168
4-Methyl-9-(trifluoromethyl)fluoren-9-ol
CID 59493210
9-(4-Methylphenyl)fluoren-9-ol
CID 257932
2-(4-Fluorophenyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492604
4-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile
CID 59492844
2-[4-(Hydroxymethyl)phenyl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492892
2-(3-Fluorophenyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492986
2,4-Dimethyl-9-(trifluoromethyl)fluoren-9-ol
CID 59493040
2-[(E)-prop-1-enyl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492601
2-[2-(Hydroxymethyl)phenyl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492727
2-Cyclohexyl-9-(trifluoromethyl)fluoren-9-ol
CID 59492743

Frequently Asked Questions

What is the IUPAC name of 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile?
The IUPAC name of 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile (CID 59493056) is 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile.
What is the SMILES notation for 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile?
The canonical SMILES for 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)c1.
What is the InChIKey of 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile?
The InChIKey is FDVIKSFIFSVKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO/c22-21(23,24)20(26)18-7-2-1-6-16(18)17-9-8-15(11-19(17)20)14-5-3-4-13(10-14)12-25/h1-11,26H.
What are the key properties of 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile?
3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile has a molecular weight of 351.33 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile is sourced from PubChem (CID 59493056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).