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

C16H16BrF3O — CID 115784998

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H16BrF3O/c17-14-4-3-11(7-13(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
InChIKeyVXNQCLXOJOMLEW-UHFFFAOYSA-N
MW361.20 g/mol
LogP5.48
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 115784998) has the molecular formula C16H16BrF3O and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
PubChem CID115784998
Molecular FormulaC16H16BrF3O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H16BrF3O/c17-14-4-3-11(7-13(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
InChIKeyVXNQCLXOJOMLEW-UHFFFAOYSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.20
LogP ≤ 55.48
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-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide
CID 18556912
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 79558524
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 79559413
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
CID 107812584
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone
CID 43379569
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 115812924
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 23307154
6-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 43340126
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,5-dibromo-2-pyridinyl)ethanone
CID 113398278
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23856170
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46413390

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone (CID 115784998) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone is O=C(CC1CC2CCC1C2)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VXNQCLXOJOMLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O/c17-14-4-3-11(7-13(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-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 361.20 g/mol, XLogP of 5.48, 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-[4-bromo-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 115784998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).