2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone

C16H16F4O — CID 107291236

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H16F4O/c17-14-7-11(3-4-13(14)16(18,19)20)15(21)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2
InChIKeyHYWYEUNBFDCEEV-UHFFFAOYSA-N
MW300.30 g/mol
LogP4.85
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 107291236) has the molecular formula C16H16F4O and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID107291236
Molecular FormulaC16H16F4O
Molecular Weight300.30 g/mol
Exact Mass300.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H16F4O/c17-14-7-11(3-4-13(14)16(18,19)20)15(21)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2
InChIKeyHYWYEUNBFDCEEV-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone (CID 107291236) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone is O=C(CC1CC2CCC1C2)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HYWYEUNBFDCEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O/c17-14-7-11(3-4-13(14)16(18,19)20)15(21)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 300.30 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 107291236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).