(1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one

C9H12BrFO2 — CID 12010744

IUPAC(1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)[C@@H]2[C@H]1C(=O)O[C@@](C)(F)[C@H]2Br
InChIInChI=1S/C9H12BrFO2/c1-8(2)4-5(8)7(12)13-9(3,11)6(4)10/h4-6H,1-3H3/t4-,5+,6+,9-/m1/s1
InChIKeyPFGOZICRSSRASH-RXUAOQPESA-N
MW251.09 g/mol
LogP2.26
Rot. Bonds

About (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one

(1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 12010744) has the molecular formula C9H12BrFO2 and a molecular weight of 251.09 g/mol. Its IUPAC name is (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one
PubChem CID12010744
Molecular FormulaC9H12BrFO2
Molecular Weight251.09 g/mol
Exact Mass250.00
IUPAC Name(1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)[C@@H]2[C@H]1C(=O)O[C@@](C)(F)[C@H]2Br
InChIInChI=1S/C9H12BrFO2/c1-8(2)4-5(8)7(12)13-9(3,11)6(4)10/h4-6H,1-3H3/t4-,5+,6+,9-/m1/s1
InChIKeyPFGOZICRSSRASH-RXUAOQPESA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one with MolForge

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Related Compounds

(1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one;(1R,4R,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one;(1R,4S,5R,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one
CID 162053105
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047
6,6-dimethyl-4-propan-2-yloxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 14326045
5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10997358
(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one
CID 130832297
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
CID 130935409
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11229802
(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one
CID 102515567
(1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720637
3-bromooxiran-2-one
CID 150788377
3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
CID 102249108
CID 139211739
CID 139211739

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one (CID 12010744) is (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one is CC1(C)[C@@H]2[C@H]1C(=O)O[C@@](C)(F)[C@H]2Br.
What is the InChIKey of (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is PFGOZICRSSRASH-RXUAOQPESA-N. The full InChI is InChI=1S/C9H12BrFO2/c1-8(2)4-5(8)7(12)13-9(3,11)6(4)10/h4-6H,1-3H3/t4-,5+,6+,9-/m1/s1.
What are the key properties of (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one?
(1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 251.09 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S)-5-bromo-4-fluoro-4,7,7-trimethyl-3-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 12010744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).