1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one

C16H23BrO2 — CID 101476488

IUPAC1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)COCc1cccc(Br)c1
InChIInChI=1S/C16H23BrO2/c1-15(2,3)14(18)16(4,5)11-19-10-12-7-6-8-13(17)9-12/h6-9H,10-11H2,1-5H3
InChIKeyDFAIQYKAQRTCQV-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.61
Rot. Bonds5

About 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one

1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one (PubChem CID 101476488) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
PubChem CID101476488
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)COCc1cccc(Br)c1
InChIInChI=1S/C16H23BrO2/c1-15(2,3)14(18)16(4,5)11-19-10-12-7-6-8-13(17)9-12/h6-9H,10-11H2,1-5H3
InChIKeyDFAIQYKAQRTCQV-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-sulfonamide
CID 82827332
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827092
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropan-1-amine
CID 82825243
6-[(3-bromophenyl)methoxy]hexan-3-one
CID 106802152
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
2-[(3-bromophenyl)methoxy]-1-cyclopropylethanone
CID 82826992
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
2-[(3-bromophenyl)methoxymethyl]-2-ethylbutane-1-sulfonamide
CID 82826695
1-bromo-3-(propoxymethyl)benzene
CID 57057286
methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate
CID 82828519

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one?
The IUPAC name of 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one (CID 101476488) is 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one.
What is the SMILES notation for 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one?
The canonical SMILES for 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one is CC(C)(C)C(=O)C(C)(C)COCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one?
The InChIKey is DFAIQYKAQRTCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-15(2,3)14(18)16(4,5)11-19-10-12-7-6-8-13(17)9-12/h6-9H,10-11H2,1-5H3.
What are the key properties of 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one?
1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one has a molecular weight of 327.26 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one is sourced from PubChem (CID 101476488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).