2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one

C14H16BrF3O — CID 62394805

IUPAC2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16BrF3O/c1-13(2,3)12(19)11(15)8-9-4-6-10(7-5-9)14(16,17)18/h4-7,11H,8H2,1-3H3
InChIKeyAKVSHCNIJQLXCN-UHFFFAOYSA-N
MW337.18 g/mol
LogP4.63
Rot. Bonds3

About 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one

2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 62394805) has the molecular formula C14H16BrF3O and a molecular weight of 337.18 g/mol. Its IUPAC name is 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID62394805
Molecular FormulaC14H16BrF3O
Molecular Weight337.18 g/mol
Exact Mass336.03
IUPAC Name2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16BrF3O/c1-13(2,3)12(19)11(15)8-9-4-6-10(7-5-9)14(16,17)18/h4-7,11H,8H2,1-3H3
InChIKeyAKVSHCNIJQLXCN-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 155649527
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 116700834
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one
CID 114262377
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one (CID 62394805) is 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one is CC(C)(C)C(=O)C(Br)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is AKVSHCNIJQLXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O/c1-13(2,3)12(19)11(15)8-9-4-6-10(7-5-9)14(16,17)18/h4-7,11H,8H2,1-3H3.
What are the key properties of 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 337.18 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 62394805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).