methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate

C22H14ClF3O3 — CID 59493084

IUPACmethyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1Cl
InChIInChI=1S/C22H14ClF3O3/c1-29-20(27)16-9-7-13(11-19(16)23)12-6-8-15-14-4-2-3-5-17(14)21(28,18(15)10-12)22(24,25)26/h2-11,28H,1H3
InChIKeyCYRMAQQBQVIFPL-UHFFFAOYSA-N
MW418.80 g/mol
LogP5.57
Rot. Bonds2

About methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate

methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate (PubChem CID 59493084) has the molecular formula C22H14ClF3O3 and a molecular weight of 418.80 g/mol. Its IUPAC name is methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
PubChem CID59493084
Molecular FormulaC22H14ClF3O3
Molecular Weight418.80 g/mol
Exact Mass418.06
IUPAC Namemethyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1Cl
InChIInChI=1S/C22H14ClF3O3/c1-29-20(27)16-9-7-13(11-19(16)23)12-6-8-15-14-4-2-3-5-17(14)21(28,18(15)10-12)22(24,25)26/h2-11,28H,1H3
InChIKeyCYRMAQQBQVIFPL-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.80
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate (CID 59493084) is methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The InChIKey is CYRMAQQBQVIFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3O3/c1-29-20(27)16-9-7-13(11-19(16)23)12-6-8-15-14-4-2-3-5-17(14)21(28,18(15)10-12)22(24,25)26/h2-11,28H,1H3.
What are the key properties of methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate has a molecular weight of 418.80 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate is sourced from PubChem (CID 59493084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).