4-(4-bromophenyl)butan-2-one;ethane

C12H17BrO — CID 142922881

IUPAC4-(4-bromophenyl)butan-2-one;ethane
SMILESCC.CC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO.C2H6/c1-8(12)2-3-9-4-6-10(11)7-5-9;1-2/h4-7H,2-3H2,1H3;1-2H3
InChIKeyCVPAFKIACSALKM-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.00
Rot. Bonds3

About 4-(4-bromophenyl)butan-2-one;ethane

4-(4-bromophenyl)butan-2-one;ethane (PubChem CID 142922881) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)butan-2-one;ethane.

Molecular Properties

Compound Name4-(4-bromophenyl)butan-2-one;ethane
PubChem CID142922881
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name4-(4-bromophenyl)butan-2-one;ethane
SMILESCC.CC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO.C2H6/c1-8(12)2-3-9-4-6-10(11)7-5-9;1-2/h4-7H,2-3H2,1H3;1-2H3
InChIKeyCVPAFKIACSALKM-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
4-(4-hexylphenyl)butan-2-one
CID 67820742
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
4-(4-bromophenyl)-N,N-dimethylbutanamide
CID 158418152
formyl 3-(4-bromophenyl)propanoate
CID 89038057
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)butan-2-one;ethane?
The IUPAC name of 4-(4-bromophenyl)butan-2-one;ethane (CID 142922881) is 4-(4-bromophenyl)butan-2-one;ethane.
What is the SMILES notation for 4-(4-bromophenyl)butan-2-one;ethane?
The canonical SMILES for 4-(4-bromophenyl)butan-2-one;ethane is CC.CC(=O)CCc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)butan-2-one;ethane?
The InChIKey is CVPAFKIACSALKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO.C2H6/c1-8(12)2-3-9-4-6-10(11)7-5-9;1-2/h4-7H,2-3H2,1H3;1-2H3.
What are the key properties of 4-(4-bromophenyl)butan-2-one;ethane?
4-(4-bromophenyl)butan-2-one;ethane has a molecular weight of 257.17 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)butan-2-one;ethane is sourced from PubChem (CID 142922881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).