(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C22H18ClF3O2 — CID 58509681

IUPAC(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H18ClF3O2/c1-11-2-3-12(13-6-7-18(23)17(10-13)22(24,25)26)9-16(11)19-20(27)14-4-5-15(8-14)21(19)28/h2-3,6-7,9-10,14-15,27H,4-5,8H2,1H3/t14-,15+/m1/s1
InChIKeyIVBBXZNUMLTKFK-CABCVRRESA-N
MW406.83 g/mol
LogP6.60
Rot. Bonds2

About (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509681) has the molecular formula C22H18ClF3O2 and a molecular weight of 406.83 g/mol. Its IUPAC name is (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509681
Molecular FormulaC22H18ClF3O2
Molecular Weight406.83 g/mol
Exact Mass406.09
IUPAC Name(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H18ClF3O2/c1-11-2-3-12(13-6-7-18(23)17(10-13)22(24,25)26)9-16(11)19-20(27)14-4-5-15(8-14)21(19)28/h2-3,6-7,9-10,14-15,27H,4-5,8H2,1H3/t14-,15+/m1/s1
InChIKeyIVBBXZNUMLTKFK-CABCVRRESA-N
XLogP6.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667828
4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76807968
3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76808055
(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 147997086
(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667772
(2S,6R)-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 153010999
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
CID 77180117
(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667866
(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
CID 88579665
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807952

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58509681) is (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is IVBBXZNUMLTKFK-CABCVRRESA-N. The full InChI is InChI=1S/C22H18ClF3O2/c1-11-2-3-12(13-6-7-18(23)17(10-13)22(24,25)26)9-16(11)19-20(27)14-4-5-15(8-14)21(19)28/h2-3,6-7,9-10,14-15,27H,4-5,8H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 406.83 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).