(1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C9H9Cl2F3O2 — CID 10945730

IUPAC(1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2[C@H]1C(=O)O[C@H]2C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C9H9Cl2F3O2/c1-7(2)3-4(7)6(15)16-5(3)8(10,11)9(12,13)14/h3-5H,1-2H3/t3-,4+,5-/m1/s1
InChIKeyGMWQNPAZOIIJSH-MROZADKFSA-N
MW277.07 g/mol
LogP2.92
Rot. Bonds1

About (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 10945730) has the molecular formula C9H9Cl2F3O2 and a molecular weight of 277.07 g/mol. Its IUPAC name is (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID10945730
Molecular FormulaC9H9Cl2F3O2
Molecular Weight277.07 g/mol
Exact Mass275.99
IUPAC Name(1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2[C@H]1C(=O)O[C@H]2C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C9H9Cl2F3O2/c1-7(2)3-4(7)6(15)16-5(3)8(10,11)9(12,13)14/h3-5H,1-2H3/t3-,4+,5-/m1/s1
InChIKeyGMWQNPAZOIIJSH-MROZADKFSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 10945730) is (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)[C@@H]2[C@H]1C(=O)O[C@H]2C(Cl)(Cl)C(F)(F)F.
What is the InChIKey of (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is GMWQNPAZOIIJSH-MROZADKFSA-N. The full InChI is InChI=1S/C9H9Cl2F3O2/c1-7(2)3-4(7)6(15)16-5(3)8(10,11)9(12,13)14/h3-5H,1-2H3/t3-,4+,5-/m1/s1.
What are the key properties of (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 277.07 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10945730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).