(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone

C11H9BrF2O2 — CID 107538180

IUPAC(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone
SMILESO=C(c1ccc(F)c(F)c1Br)C1CCOC1
InChIInChI=1S/C11H9BrF2O2/c12-9-7(1-2-8(13)10(9)14)11(15)6-3-4-16-5-6/h1-2,6H,3-5H2
InChIKeyMZEZCCOITKFCAU-UHFFFAOYSA-N
MW291.09 g/mol
LogP2.95
Rot. Bonds2

About (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone

(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone (PubChem CID 107538180) has the molecular formula C11H9BrF2O2 and a molecular weight of 291.09 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone
PubChem CID107538180
Molecular FormulaC11H9BrF2O2
Molecular Weight291.09 g/mol
Exact Mass289.98
IUPAC Name(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone
SMILESO=C(c1ccc(F)c(F)c1Br)C1CCOC1
InChIInChI=1S/C11H9BrF2O2/c12-9-7(1-2-8(13)10(9)14)11(15)6-3-4-16-5-6/h1-2,6H,3-5H2
InChIKeyMZEZCCOITKFCAU-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
CID 107538146
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 107538024
(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 107538200
(4-fluoro-2-methylphenyl)-(oxolan-3-yl)methanone
CID 65330614
(4-bromonaphthalen-1-yl)-(oxolan-3-yl)methanone
CID 79597549
2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
CID 114245834
(4-bromothiophen-3-yl)-(oxolan-3-yl)methanone
CID 79596493
(3-fluorothiophen-2-yl)-(oxolan-3-yl)methanone
CID 130594538
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
2-bromo-3,4-difluorobenzoic acid
CID 22621204
(2,3-difluorophenyl)-(dioxan-4-yl)methanone
CID 175219580
oxan-4-yl-(2,4,5-trifluorophenyl)methanone
CID 103301496

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone (CID 107538180) is (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone is O=C(c1ccc(F)c(F)c1Br)C1CCOC1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone?
The InChIKey is MZEZCCOITKFCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O2/c12-9-7(1-2-8(13)10(9)14)11(15)6-3-4-16-5-6/h1-2,6H,3-5H2.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone?
(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone has a molecular weight of 291.09 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 107538180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).