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

C16H19FO — CID 79559413

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2CC3CCC2C3)cc1F
InChIInChI=1S/C16H19FO/c1-10-2-4-13(8-15(10)17)16(18)9-14-7-11-3-5-12(14)6-11/h2,4,8,11-12,14H,3,5-7,9H2,1H3
InChIKeyBDJLORQWFKXMDJ-UHFFFAOYSA-N
MW246.32 g/mol
LogP4.14
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 79559413) has the molecular formula C16H19FO and a molecular weight of 246.32 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID79559413
Molecular FormulaC16H19FO
Molecular Weight246.32 g/mol
Exact Mass246.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2CC3CCC2C3)cc1F
InChIInChI=1S/C16H19FO/c1-10-2-4-13(8-15(10)17)16(18)9-14-7-11-3-5-12(14)6-11/h2,4,8,11-12,14H,3,5-7,9H2,1H3
InChIKeyBDJLORQWFKXMDJ-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291236
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone
CID 43379569
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115784981
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 115784998
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 79558524
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
2-(azetidin-3-yl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 107129770
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3-difluorophenyl)ethanone
CID 114973514
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 115812924
1-adamantyl-(3-fluoro-4-methylphenyl)methanone
CID 107128298
2-(1-adamantyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 103805242
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 79557851

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone (CID 79559413) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone is Cc1ccc(C(=O)CC2CC3CCC2C3)cc1F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is BDJLORQWFKXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO/c1-10-2-4-13(8-15(10)17)16(18)9-14-7-11-3-5-12(14)6-11/h2,4,8,11-12,14H,3,5-7,9H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 246.32 g/mol, XLogP of 4.14, 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-methylphenyl)ethanone is sourced from PubChem (CID 79559413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).