1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one

C15H19BrO2 — CID 63952355

IUPAC1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
SMILESO=C(CCC1CCCCO1)Cc1ccc(Br)cc1
InChIInChI=1S/C15H19BrO2/c16-13-6-4-12(5-7-13)11-14(17)8-9-15-3-1-2-10-18-15/h4-7,15H,1-3,8-11H2
InChIKeySZCWOYWLOUFKTA-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.91
Rot. Bonds5

About 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one

1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one (PubChem CID 63952355) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
PubChem CID63952355
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
SMILESO=C(CCC1CCCCO1)Cc1ccc(Br)cc1
InChIInChI=1S/C15H19BrO2/c16-13-6-4-12(5-7-13)11-14(17)8-9-15-3-1-2-10-18-15/h4-7,15H,1-3,8-11H2
InChIKeySZCWOYWLOUFKTA-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
CID 114974166
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
1-(furan-2-yl)-4-(oxan-2-yl)butan-2-one
CID 115795730
1-(2-fluorophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952955
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
N-(4-bromophenyl)-3-(oxolan-2-yl)propanamide
CID 42956700
4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
CID 114966118
5-[3-(oxan-2-yl)propanoyl]furan-2-carboxylic acid
CID 106946697
1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 90923108
N-(5-bromo-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63940200

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one (CID 63952355) is 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one is O=C(CCC1CCCCO1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one?
The InChIKey is SZCWOYWLOUFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c16-13-6-4-12(5-7-13)11-14(17)8-9-15-3-1-2-10-18-15/h4-7,15H,1-3,8-11H2.
What are the key properties of 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one?
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one is sourced from PubChem (CID 63952355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).