[3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

C16H17F3O2 — CID 171949890

IUPAC[3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cc(C(=O)C2CC3CCC(C2)O3)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3O2/c1-9-6-10(2-5-14(9)16(17,18)19)15(20)11-7-12-3-4-13(8-11)21-12/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyAYKAKRFZRREUHN-UHFFFAOYSA-N
MW298.30 g/mol
LogP4.15
Rot. Bonds2

About [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

[3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171949890) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171949890
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name[3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cc(C(=O)C2CC3CCC(C2)O3)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3O2/c1-9-6-10(2-5-14(9)16(17,18)19)15(20)11-7-12-3-4-13(8-11)21-12/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyAYKAKRFZRREUHN-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949885
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949893
(4-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171950826
(4-methoxy-3,5-dimethylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171940676
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843
(2,6-dimethyl-4-pyridinyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171943649
(5-methyl-3-pyridinyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171950409
(2,4-difluoro-5-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947649
(4-methoxy-2-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947158
8-azabicyclo[3.2.1]octan-3-yl-[3-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171942745
(2-fluoro-5-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171944974

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (CID 171949890) is [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is Cc1cc(C(=O)C2CC3CCC(C2)O3)ccc1C(F)(F)F.
What is the InChIKey of [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is AYKAKRFZRREUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-9-6-10(2-5-14(9)16(17,18)19)15(20)11-7-12-3-4-13(8-11)21-12/h2,5-6,11-13H,3-4,7-8H2,1H3.
What are the key properties of [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
[3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 298.30 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171949890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).