1-(4-bromophenyl)ethanone;butane

C12H17BrO — CID 69403420

IUPAC1-(4-bromophenyl)ethanone;butane
SMILESCC(=O)c1ccc(Br)cc1.CCCC
InChIInChI=1S/C8H7BrO.C4H10/c1-6(10)7-2-4-8(9)5-3-7;1-3-4-2/h2-5H,1H3;3-4H2,1-2H3
InChIKeyXOICMMBRZORAPG-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.46
Rot. Bonds2

About 1-(4-bromophenyl)ethanone;butane

1-(4-bromophenyl)ethanone;butane (PubChem CID 69403420) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanone;butane.

Molecular Properties

Compound Name1-(4-bromophenyl)ethanone;butane
PubChem CID69403420
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(4-bromophenyl)ethanone;butane
SMILESCC(=O)c1ccc(Br)cc1.CCCC
InChIInChI=1S/C8H7BrO.C4H10/c1-6(10)7-2-4-8(9)5-3-7;1-3-4-2/h2-5H,1H3;3-4H2,1-2H3
InChIKeyXOICMMBRZORAPG-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

benzene;1-(4-bromophenyl)ethanone
CID 174710467
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-(4-bromophenyl)ethanone;dimethyl carbonate
CID 163740245
1-(4-acetylphenyl)ethanone;methane
CID 159515104
butane;1-pyridin-4-ylethanone
CID 174655632
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
1-(4-bromophenyl)-2-ethylbutane-1,3-dione
CID 22959125
1-(7-bromonaphthalen-2-yl)ethanone
CID 68758171
1-(4-bromophenyl)-3-iminobutan-1-one
CID 54434390

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanone;butane?
The IUPAC name of 1-(4-bromophenyl)ethanone;butane (CID 69403420) is 1-(4-bromophenyl)ethanone;butane.
What is the SMILES notation for 1-(4-bromophenyl)ethanone;butane?
The canonical SMILES for 1-(4-bromophenyl)ethanone;butane is CC(=O)c1ccc(Br)cc1.CCCC.
What is the InChIKey of 1-(4-bromophenyl)ethanone;butane?
The InChIKey is XOICMMBRZORAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.C4H10/c1-6(10)7-2-4-8(9)5-3-7;1-3-4-2/h2-5H,1H3;3-4H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)ethanone;butane?
1-(4-bromophenyl)ethanone;butane has a molecular weight of 257.17 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethanone;butane is sourced from PubChem (CID 69403420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).