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

C14H15BrF2O — CID 106266115

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
SMILESCC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H15BrF2O/c1-8-2-3-9(6-8)13(18)7-10-12(16)5-4-11(15)14(10)17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIGIWYVDGUJJUER-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.28
Rot. Bonds3

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

2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone (PubChem CID 106266115) has the molecular formula C14H15BrF2O and a molecular weight of 317.17 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
PubChem CID106266115
Molecular FormulaC14H15BrF2O
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
SMILESCC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H15BrF2O/c1-8-2-3-9(6-8)13(18)7-10-12(16)5-4-11(15)14(10)17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIGIWYVDGUJJUER-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.28
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
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(2,5-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 65402969
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 114166027
2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 106266299
1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene
CID 106270446
(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 106941683
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone (CID 106266115) is 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone is CC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone?
The InChIKey is IGIWYVDGUJJUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O/c1-8-2-3-9(6-8)13(18)7-10-12(16)5-4-11(15)14(10)17/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone has a molecular weight of 317.17 g/mol, XLogP of 4.28, 3 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-methylcyclopentyl)ethanone is sourced from PubChem (CID 106266115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).