(1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one

C22H19F3O2 — CID 58509736

IUPAC(1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccccc2C(F)(F)F)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H19F3O2/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/h2-7,11,14-15,26H,8-10H2,1H3/t14-,15+/m1/s1
InChIKeyPCLJTKPPQJUKCP-CABCVRRESA-N
MW372.39 g/mol
LogP5.95
Rot. Bonds2

About (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509736) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509736
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name(1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccccc2C(F)(F)F)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H19F3O2/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/h2-7,11,14-15,26H,8-10H2,1H3/t14-,15+/m1/s1
InChIKeyPCLJTKPPQJUKCP-CABCVRRESA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

2-(2,6-Dimethylphenyl)-3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)cyclopent-2-en-1-one
CID 118714500
2-[4-(3-Acetylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid
CID 172441380
2-[4-(3,5-Dimethylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid
CID 172460798
2-(5,14-Diethyl-9,9,10,10-tetrafluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)acetic acid
CID 20373333
3-Hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one
CID 20665991
3-Hydroxy-2-[2-oxo-2-(3-trifluoromethylphenyl)ethyl]-5-phenylcyclohex-2-enone
CID 23086720
2-[4-[(2-Oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid
CID 46911424
2-[2,3-Dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid
CID 54087785
3-[[2,3-Dimethyl-4-(trifluoromethyl)phenyl]-hydroxymethylidene]bicyclo[3.2.1]octane-2,4-dione
CID 58060982
2-[2,6-Diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079295
2-[5-(4-Fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079321
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079323

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one (CID 58509736) is (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2ccccc2C(F)(F)F)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is PCLJTKPPQJUKCP-CABCVRRESA-N. The full InChI is InChI=1S/C22H19F3O2/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/h2-7,11,14-15,26H,8-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 372.39 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).