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

C17H13BrF2O — CID 106266060

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1(c2ccccc2)CC1
InChIInChI=1S/C17H13BrF2O/c18-13-6-7-14(19)12(16(13)20)10-15(21)17(8-9-17)11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyMBDRHHWZHCHIND-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.57
Rot. Bonds4

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

2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone (PubChem CID 106266060) has the molecular formula C17H13BrF2O and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
PubChem CID106266060
Molecular FormulaC17H13BrF2O
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1(c2ccccc2)CC1
InChIInChI=1S/C17H13BrF2O/c18-13-6-7-14(19)12(16(13)20)10-15(21)17(8-9-17)11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyMBDRHHWZHCHIND-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.57
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-(1-hydroxycycloheptyl)ethanone
CID 106266312
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 167915033
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-(2-chloro-3-fluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 115983494
(3-bromo-4-fluorophenyl)-(1-phenylcyclopropyl)methanone
CID 79735854
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 114166834
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 106264797
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone (CID 106266060) is 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone is O=C(Cc1c(F)ccc(Br)c1F)C1(c2ccccc2)CC1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone?
The InChIKey is MBDRHHWZHCHIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2O/c18-13-6-7-14(19)12(16(13)20)10-15(21)17(8-9-17)11-4-2-1-3-5-11/h1-7H,8-10H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone has a molecular weight of 351.19 g/mol, XLogP of 4.57, 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-(1-phenylcyclopropyl)ethanone is sourced from PubChem (CID 106266060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).