methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate

C16H10BrF3O3 — CID 59492555

IUPACmethyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C16H10BrF3O3/c1-23-14(21)8-6-11-13(12(17)7-8)9-4-2-3-5-10(9)15(11,22)16(18,19)20/h2-7,22H,1H3
InChIKeyDKEVWCXRSMFEOF-UHFFFAOYSA-N
MW387.15 g/mol
LogP4.01
Rot. Bonds1

About methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate

methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate (PubChem CID 59492555) has the molecular formula C16H10BrF3O3 and a molecular weight of 387.15 g/mol. Its IUPAC name is methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate
PubChem CID59492555
Molecular FormulaC16H10BrF3O3
Molecular Weight387.15 g/mol
Exact Mass385.98
IUPAC Namemethyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C16H10BrF3O3/c1-23-14(21)8-6-11-13(12(17)7-8)9-4-2-3-5-10(9)15(11,22)16(18,19)20/h2-7,22H,1H3
InChIKeyDKEVWCXRSMFEOF-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate?
The IUPAC name of methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate (CID 59492555) is methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate is COC(=O)c1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate?
The InChIKey is DKEVWCXRSMFEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3O3/c1-23-14(21)8-6-11-13(12(17)7-8)9-4-2-3-5-10(9)15(11,22)16(18,19)20/h2-7,22H,1H3.
What are the key properties of methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate?
methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate has a molecular weight of 387.15 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate is sourced from PubChem (CID 59492555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).