2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone

C13H15BrF2O — CID 146007782

IUPAC2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone
SMILESCCCCCc1ccc(C(=O)C(F)(F)Br)cc1
InChIInChI=1S/C13H15BrF2O/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)13(14,15)16/h6-9H,2-5H2,1H3
InChIKeyDLNYKBGJGHYNFB-UHFFFAOYSA-N
MW305.16 g/mol
LogP4.59
Rot. Bonds6

About 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone

2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone (PubChem CID 146007782) has the molecular formula C13H15BrF2O and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone
PubChem CID146007782
Molecular FormulaC13H15BrF2O
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone
SMILESCCCCCc1ccc(C(=O)C(F)(F)Br)cc1
InChIInChI=1S/C13H15BrF2O/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)13(14,15)16/h6-9H,2-5H2,1H3
InChIKeyDLNYKBGJGHYNFB-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
4-pentylbenzoyl bromide
CID 87349955
1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
2,2-difluoro-1-(4-fluorophenyl)-2-(4-pentylphenyl)ethanone
CID 14993513
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
4-(4-dodecylphenyl)benzoic acid
CID 3092136
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
4-butylbenzoic acid;zinc
CID 175174767

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone?
The IUPAC name of 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone (CID 146007782) is 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone?
The canonical SMILES for 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone is CCCCCc1ccc(C(=O)C(F)(F)Br)cc1.
What is the InChIKey of 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone?
The InChIKey is DLNYKBGJGHYNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)13(14,15)16/h6-9H,2-5H2,1H3.
What are the key properties of 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone?
2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone has a molecular weight of 305.16 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone is sourced from PubChem (CID 146007782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).