2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide

C16H17BrF3NO — CID 18556912

IUPAC2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H17BrF3NO/c17-14-4-3-12(8-13(14)16(18,19)20)21-15(22)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,21,22)/t9-,10-,11-/m1/s1
InChIKeyPZAFRUJSGXLVHF-GMTAPVOTSA-N
MW376.22 g/mol
LogP5.23
Rot. Bonds3

About 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18556912) has the molecular formula C16H17BrF3NO and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide
PubChem CID18556912
Molecular FormulaC16H17BrF3NO
Molecular Weight376.22 g/mol
Exact Mass375.04
IUPAC Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H17BrF3NO/c17-14-4-3-12(8-13(14)16(18,19)20)21-15(22)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,21,22)/t9-,10-,11-/m1/s1
InChIKeyPZAFRUJSGXLVHF-GMTAPVOTSA-N
XLogP5.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.22
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 23307154
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 115784998
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 11915186
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-naphthalen-2-ylacetamide
CID 23307105
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-naphthalen-2-ylacetamide
CID 7740170
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
CID 107812584
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774533
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774532
2-(2-bicyclo[2.2.1]heptanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4811761

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide (CID 18556912) is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide is O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PZAFRUJSGXLVHF-GMTAPVOTSA-N. The full InChI is InChI=1S/C16H17BrF3NO/c17-14-4-3-12(8-13(14)16(18,19)20)21-15(22)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,21,22)/t9-,10-,11-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide?
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 376.22 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18556912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).