4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one

C22H21F3O2 — CID 91558492

IUPAC4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one
SMILESCc1ccc(-c2ccccc2C(F)(F)F)cc1C1C(=O)C2CCC(C2)C1O
InChIInChI=1S/C22H21F3O2/c1-12-6-7-13(16-4-2-3-5-18(16)22(23,24)25)11-17(12)19-20(26)14-8-9-15(10-14)21(19)27/h2-7,11,14-15,19-20,26H,8-10H2,1H3
InChIKeyGRAMXKPZLCIHTN-UHFFFAOYSA-N
MW374.40 g/mol
LogP5.12
Rot. Bonds2

About 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one

4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one (PubChem CID 91558492) has the molecular formula C22H21F3O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one
PubChem CID91558492
Molecular FormulaC22H21F3O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one
SMILESCc1ccc(-c2ccccc2C(F)(F)F)cc1C1C(=O)C2CCC(C2)C1O
InChIInChI=1S/C22H21F3O2/c1-12-6-7-13(16-4-2-3-5-18(16)22(23,24)25)11-17(12)19-20(26)14-8-9-15(10-14)21(19)27/h2-7,11,14-15,19-20,26H,8-10H2,1H3
InChIKeyGRAMXKPZLCIHTN-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 58509736
(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxan-4-ylmethylidene)cyclopentan-1-one
CID 68225414
Methyl 2-[4-(2-cyclohexyl-2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 68412599
CID 70667790
CID 70667790
(1R,5S)-4-hydroxy-3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 70667791
(1R,5S)-4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 70667792
4-Hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76807968
4-Hydroxy-3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76807969
4-Hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76808043
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one
CID 91038023
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one
CID 91241417
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one
CID 91272839

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one?
The IUPAC name of 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one (CID 91558492) is 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one?
The canonical SMILES for 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one is Cc1ccc(-c2ccccc2C(F)(F)F)cc1C1C(=O)C2CCC(C2)C1O.
What is the InChIKey of 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one?
The InChIKey is GRAMXKPZLCIHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O2/c1-12-6-7-13(16-4-2-3-5-18(16)22(23,24)25)11-17(12)19-20(26)14-8-9-15(10-14)21(19)27/h2-7,11,14-15,19-20,26H,8-10H2,1H3.
What are the key properties of 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one?
4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one has a molecular weight of 374.40 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 91558492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).