(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione

C22H19F3O2 — CID 90722662

IUPAC(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H19F3O2/c1-12-5-6-14(13-3-2-4-17(10-13)22(23,24)25)11-18(12)19-20(26)15-7-8-16(9-15)21(19)27/h2-6,10-11,15-16,19H,7-9H2,1H3/t15-,16+,19?
InChIKeyYOXQRSGTEOVDJU-MCPYQZEQSA-N
MW372.39 g/mol
LogP5.33
Rot. Bonds2

About (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 90722662) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID90722662
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H19F3O2/c1-12-5-6-14(13-3-2-4-17(10-13)22(23,24)25)11-18(12)19-20(26)15-7-8-16(9-15)21(19)27/h2-6,10-11,15-16,19H,7-9H2,1H3/t15-,16+,19?
InChIKeyYOXQRSGTEOVDJU-MCPYQZEQSA-N
XLogP5.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

(1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91287433
4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76807968
3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 131731832
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091903
7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 82541502
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
[3-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 166611051
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
CID 11587867
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879369

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione (CID 90722662) is (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione is Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is YOXQRSGTEOVDJU-MCPYQZEQSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-12-5-6-14(13-3-2-4-17(10-13)22(23,24)25)11-18(12)19-20(26)15-7-8-16(9-15)21(19)27/h2-6,10-11,15-16,19H,7-9H2,1H3/t15-,16+,19?.
What are the key properties of (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 372.39 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90722662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).