4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one

C14H19BrO — CID 83936295

IUPAC4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one
SMILESCCC(=O)C(c1ccc(Br)c(C)c1)C(C)C
InChIInChI=1S/C14H19BrO/c1-5-13(16)14(9(2)3)11-6-7-12(15)10(4)8-11/h6-9,14H,5H2,1-4H3
InChIKeyIIUGWTQEKICTGY-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.48
Rot. Bonds4

About 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one

4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one (PubChem CID 83936295) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one
PubChem CID83936295
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one
SMILESCCC(=O)C(c1ccc(Br)c(C)c1)C(C)C
InChIInChI=1S/C14H19BrO/c1-5-13(16)14(9(2)3)11-6-7-12(15)10(4)8-11/h6-9,14H,5H2,1-4H3
InChIKeyIIUGWTQEKICTGY-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181
1-bromo-4-[(Z)-hept-4-en-2-yl]-2-methylbenzene
CID 83936348
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
2-amino-1-(4-bromo-3-methylphenyl)-4-methylpentan-1-ol
CID 66480993
4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one
CID 83935348
(1R)-1-(4-bromo-3-methylphenyl)-5-methylhexan-1-ol
CID 124567296
(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
CID 103949550
3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
CID 66479290
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
2-(3-bromo-4-fluorophenyl)pentan-3-one
CID 79308165

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one (CID 83936295) is 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one is CCC(=O)C(c1ccc(Br)c(C)c1)C(C)C.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one?
The InChIKey is IIUGWTQEKICTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-5-13(16)14(9(2)3)11-6-7-12(15)10(4)8-11/h6-9,14H,5H2,1-4H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one?
4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one has a molecular weight of 283.21 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one is sourced from PubChem (CID 83936295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).