(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone

C11H9BrF2O — CID 107538146

IUPAC(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
SMILESO=C(c1ccc(F)c(F)c1Br)C1CCC1
InChIInChI=1S/C11H9BrF2O/c12-9-7(4-5-8(13)10(9)14)11(15)6-2-1-3-6/h4-6H,1-3H2
InChIKeyLVEYNNRELCTAPS-UHFFFAOYSA-N
MW275.09 g/mol
LogP3.71
Rot. Bonds2

About (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone

(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone (PubChem CID 107538146) has the molecular formula C11H9BrF2O and a molecular weight of 275.09 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
PubChem CID107538146
Molecular FormulaC11H9BrF2O
Molecular Weight275.09 g/mol
Exact Mass273.98
IUPAC Name(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
SMILESO=C(c1ccc(F)c(F)c1Br)C1CCC1
InChIInChI=1S/C11H9BrF2O/c12-9-7(4-5-8(13)10(9)14)11(15)6-2-1-3-6/h4-6H,1-3H2
InChIKeyLVEYNNRELCTAPS-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 107538200
(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone
CID 107538180
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 107538024
2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
CID 114245834
2-bromo-3,4-difluorobenzoic acid
CID 22621204
(5-bromo-2-fluorophenyl)-cyclohexylmethanone
CID 79742820
(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
CID 62964101
(4-chloro-2-fluorophenyl)-cyclopentylmethanone
CID 24724178
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
(2-bromo-4-fluorophenyl)-cyclohexylmethanone
CID 114962193
6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
CID 114971689
cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone (CID 107538146) is (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone is O=C(c1ccc(F)c(F)c1Br)C1CCC1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone?
The InChIKey is LVEYNNRELCTAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O/c12-9-7(4-5-8(13)10(9)14)11(15)6-2-1-3-6/h4-6H,1-3H2.
What are the key properties of (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone?
(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone has a molecular weight of 275.09 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-cyclobutylmethanone is sourced from PubChem (CID 107538146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).