2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone

C15H17BrF2O — CID 106266116

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
SMILESCCC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C15H17BrF2O/c1-2-9-3-4-10(7-9)14(19)8-11-13(17)6-5-12(16)15(11)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyIKCLTYVRSWZOQZ-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.67
Rot. Bonds4

About 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone (PubChem CID 106266116) has the molecular formula C15H17BrF2O and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
PubChem CID106266116
Molecular FormulaC15H17BrF2O
Molecular Weight331.20 g/mol
Exact Mass330.04
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
SMILESCCC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C15H17BrF2O/c1-2-9-3-4-10(7-9)14(19)8-11-13(17)6-5-12(16)15(11)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyIKCLTYVRSWZOQZ-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone
CID 65402932
2-(5-bromo-2-fluorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 65393093
(3-ethylcyclopentyl)-(2,3,4-trifluorophenyl)methanone
CID 65407174
1-(3-ethylcyclopentyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347257
2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 106267858
1-(3-bromo-2,6-difluorophenyl)-3-(methylamino)propan-2-one
CID 106272492
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone (CID 106266116) is 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone is CCC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone?
The InChIKey is IKCLTYVRSWZOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2O/c1-2-9-3-4-10(7-9)14(19)8-11-13(17)6-5-12(16)15(11)18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone has a molecular weight of 331.20 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone is sourced from PubChem (CID 106266116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).