1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone

C14H14BrF3O2 — CID 62690162

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3O2/c15-10-1-2-11(12(8-10)14(16,17)18)13(19)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2
InChIKeyKRKIFUVLRWVRNV-UHFFFAOYSA-N
MW351.16 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone

1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone (PubChem CID 62690162) has the molecular formula C14H14BrF3O2 and a molecular weight of 351.16 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone
PubChem CID62690162
Molecular FormulaC14H14BrF3O2
Molecular Weight351.16 g/mol
Exact Mass350.01
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3O2/c15-10-1-2-11(12(8-10)14(16,17)18)13(19)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2
InChIKeyKRKIFUVLRWVRNV-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
CID 63409337
1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 107957108
1-(2-methoxy-4-methylphenyl)-2-(oxan-4-yl)ethanone
CID 106790346
1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
CID 64915585
1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 82809279
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368
1-[2-(difluoromethoxy)phenyl]-2-(oxan-4-yl)ethanone
CID 114969252
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103925345
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone (CID 62690162) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone?
The InChIKey is KRKIFUVLRWVRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3O2/c15-10-1-2-11(12(8-10)14(16,17)18)13(19)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone?
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone has a molecular weight of 351.16 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 62690162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).