[2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone

C13H10BrF3O2 — CID 115798018

IUPAC[2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESO=C(C1=COCCC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H10BrF3O2/c14-11-4-3-9(13(15,16)17)6-10(11)12(18)8-2-1-5-19-7-8/h3-4,6-7H,1-2,5H2
InChIKeyGFMGYWUYRNAVJL-UHFFFAOYSA-N
MW335.12 g/mol
LogP4.34
Rot. Bonds2

About [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone

[2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone (PubChem CID 115798018) has the molecular formula C13H10BrF3O2 and a molecular weight of 335.12 g/mol. Its IUPAC name is [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone.

Molecular Properties

Compound Name[2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone
PubChem CID115798018
Molecular FormulaC13H10BrF3O2
Molecular Weight335.12 g/mol
Exact Mass333.98
IUPAC Name[2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESO=C(C1=COCCC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H10BrF3O2/c14-11-4-3-9(13(15,16)17)6-10(11)12(18)8-2-1-5-19-7-8/h3-4,6-7H,1-2,5H2
InChIKeyGFMGYWUYRNAVJL-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-bromo-5-(trifluoromethyl)phenyl]-(3,5-difluorophenyl)methanone
CID 114970525
(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 116582131
(3-bromo-2-fluorophenyl)-[2-bromo-5-(trifluoromethyl)phenyl]methanone
CID 106647447
[2-bromo-5-(trifluoromethyl)phenyl]-(3-fluorophenyl)methanone
CID 114962698
[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone
CID 106652173
[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832465
(3-bromoquinolin-2-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 113370510
[(1E)-cycloocten-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 106652070
3,4-dihydro-2H-pyran-5-yl-(4-phosphanylphenyl)methanone
CID 162283979
(2-bromo-5-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 105095598
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768342

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone?
The IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone (CID 115798018) is [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone.
What is the SMILES notation for [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone?
The canonical SMILES for [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone is O=C(C1=COCCC1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone?
The InChIKey is GFMGYWUYRNAVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O2/c14-11-4-3-9(13(15,16)17)6-10(11)12(18)8-2-1-5-19-7-8/h3-4,6-7H,1-2,5H2.
What are the key properties of [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone?
[2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone has a molecular weight of 335.12 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone is sourced from PubChem (CID 115798018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).