9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate

C33H24F6O6 — CID 159589500

IUPAC9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.Cc1cc(C(=O)O)cc2c1-c1ccccc1C2(O)C(F)(F)F
InChIInChI=1S/C17H13F3O3.C16H11F3O3/c1-9-7-10(15(21)23-2)8-13-14(9)11-5-3-4-6-12(11)16(13,22)17(18,19)20;1-8-6-9(14(20)21)7-12-13(8)10-4-2-3-5-11(10)15(12,22)16(17,18)19/h3-8,22H,1-2H3;2-7,22H,1H3,(H,20,21)
InChIKeyMKBAREVSHKOSGY-UHFFFAOYSA-N
MW630.54 g/mol
LogP7.03
Rot. Bonds2

About 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate

9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate (PubChem CID 159589500) has the molecular formula C33H24F6O6 and a molecular weight of 630.54 g/mol. Its IUPAC name is 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate.

Molecular Properties

Compound Name9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate
PubChem CID159589500
Molecular FormulaC33H24F6O6
Molecular Weight630.54 g/mol
Exact Mass630.15
IUPAC Name9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.Cc1cc(C(=O)O)cc2c1-c1ccccc1C2(O)C(F)(F)F
InChIInChI=1S/C17H13F3O3.C16H11F3O3/c1-9-7-10(15(21)23-2)8-13-14(9)11-5-3-4-6-12(11)16(13,22)17(18,19)20;1-8-6-9(14(20)21)7-12-13(8)10-4-2-3-5-11(10)15(12,22)16(17,18)19/h3-8,22H,1-2H3;2-7,22H,1H3,(H,20,21)
InChIKeyMKBAREVSHKOSGY-UHFFFAOYSA-N
XLogP7.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylate
CID 59492499
Methyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59492599
Methyl 3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
CID 59492577
methyl 9-hydroxy-4-methyl-9-trifluoromethyl-9H-fluorene-2-carboxylate
CID 59492634
Methyl 6-fluoro-9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59492694
4-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
CID 59492705
Ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
CID 59493079
3-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
CID 59493131
Propyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493165
Dimethyl 9-hydroxy-9-(trifluoromethyl)fluorene-2,4-dicarboxylate
CID 59493193
Ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
Propan-2-yl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59492585

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate?
The IUPAC name of 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate (CID 159589500) is 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate.
What is the SMILES notation for 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate?
The canonical SMILES for 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate is COC(=O)c1cc(C)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.Cc1cc(C(=O)O)cc2c1-c1ccccc1C2(O)C(F)(F)F.
What is the InChIKey of 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate?
The InChIKey is MKBAREVSHKOSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O3.C16H11F3O3/c1-9-7-10(15(21)23-2)8-13-14(9)11-5-3-4-6-12(11)16(13,22)17(18,19)20;1-8-6-9(14(20)21)7-12-13(8)10-4-2-3-5-11(10)15(12,22)16(17,18)19/h3-8,22H,1-2H3;2-7,22H,1H3,(H,20,21).
What are the key properties of 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate?
9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate has a molecular weight of 630.54 g/mol, XLogP of 7.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate is sourced from PubChem (CID 159589500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).