4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid

C21H12ClF3O3 — CID 59492772

IUPAC4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1
InChIInChI=1S/C21H12ClF3O3/c22-17-10-13(11-5-7-12(8-6-11)19(26)27)9-16-18(17)14-3-1-2-4-15(14)20(16,28)21(23,24)25/h1-10,28H,(H,26,27)
InChIKeyXEKBFSIKNXDYMF-UHFFFAOYSA-N
MW404.77 g/mol
LogP5.48
Rot. Bonds2

About 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid

4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid (PubChem CID 59492772) has the molecular formula C21H12ClF3O3 and a molecular weight of 404.77 g/mol. Its IUPAC name is 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
PubChem CID59492772
Molecular FormulaC21H12ClF3O3
Molecular Weight404.77 g/mol
Exact Mass404.04
IUPAC Name4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1
InChIInChI=1S/C21H12ClF3O3/c22-17-10-13(11-5-7-12(8-6-11)19(26)27)9-16-18(17)14-3-1-2-4-15(14)20(16,28)21(23,24)25/h1-10,28H,(H,26,27)
InChIKeyXEKBFSIKNXDYMF-UHFFFAOYSA-N
XLogP5.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid?
The IUPAC name of 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid (CID 59492772) is 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid?
The canonical SMILES for 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid is O=C(O)c1ccc(-c2cc(Cl)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1.
What is the InChIKey of 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid?
The InChIKey is XEKBFSIKNXDYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3O3/c22-17-10-13(11-5-7-12(8-6-11)19(26)27)9-16-18(17)14-3-1-2-4-15(14)20(16,28)21(23,24)25/h1-10,28H,(H,26,27).
What are the key properties of 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid?
4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid has a molecular weight of 404.77 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid is sourced from PubChem (CID 59492772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).