4-(4-bromophenyl)-2,2-dimethylhexan-3-one

C14H19BrO — CID 13458704

IUPAC4-(4-bromophenyl)-2,2-dimethylhexan-3-one
SMILESCCC(C(=O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrO/c1-5-12(13(16)14(2,3)4)10-6-8-11(15)9-7-10/h6-9,12H,5H2,1-4H3
InChIKeyPKEHKVPFDZVGDJ-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.56
Rot. Bonds3

About 4-(4-bromophenyl)-2,2-dimethylhexan-3-one

4-(4-bromophenyl)-2,2-dimethylhexan-3-one (PubChem CID 13458704) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,2-dimethylhexan-3-one
PubChem CID13458704
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name4-(4-bromophenyl)-2,2-dimethylhexan-3-one
SMILESCCC(C(=O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrO/c1-5-12(13(16)14(2,3)4)10-6-8-11(15)9-7-10/h6-9,12H,5H2,1-4H3
InChIKeyPKEHKVPFDZVGDJ-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one
CID 13458706
1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
CID 139230299
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
S-methyl 2-(4-bromophenyl)butanethioate
CID 123364668
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
2-(4-bromophenyl)-N-(4-hydroxycyclohexyl)butanamide
CID 91050343
1-(4-bromophenyl)propane-1-thiol
CID 43124141
[(1S)-1-(4-bromophenyl)propyl]azanium
CID 7127716
1-(ethylamino)-2-(4-fluorophenyl)-4,4-dimethylpentan-3-one
CID 59670824
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590791

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,2-dimethylhexan-3-one?
The IUPAC name of 4-(4-bromophenyl)-2,2-dimethylhexan-3-one (CID 13458704) is 4-(4-bromophenyl)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2,2-dimethylhexan-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2,2-dimethylhexan-3-one is CCC(C(=O)C(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2,2-dimethylhexan-3-one?
The InChIKey is PKEHKVPFDZVGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-5-12(13(16)14(2,3)4)10-6-8-11(15)9-7-10/h6-9,12H,5H2,1-4H3.
What are the key properties of 4-(4-bromophenyl)-2,2-dimethylhexan-3-one?
4-(4-bromophenyl)-2,2-dimethylhexan-3-one has a molecular weight of 283.21 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 13458704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).