(3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

C13H12Cl2FNO — CID 154714583

IUPAC(3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(c3cc(Cl)cc(Cl)c3)=N[C@H]2C[C@H]1F
InChIInChI=1S/C13H12Cl2FNO/c1-6-10(16)5-11-12(6)18-13(17-11)7-2-8(14)4-9(15)3-7/h2-4,6,10-12H,5H2,1H3/t6-,10+,11-,12+/m0/s1
InChIKeyJHZZEADLTDVPHA-ODQYCLEESA-N
MW288.15 g/mol
LogP3.89
Rot. Bonds1

About (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

(3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 154714583) has the molecular formula C13H12Cl2FNO and a molecular weight of 288.15 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID154714583
Molecular FormulaC13H12Cl2FNO
Molecular Weight288.15 g/mol
Exact Mass287.03
IUPAC Name(3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(c3cc(Cl)cc(Cl)c3)=N[C@H]2C[C@H]1F
InChIInChI=1S/C13H12Cl2FNO/c1-6-10(16)5-11-12(6)18-13(17-11)7-2-8(14)4-9(15)3-7/h2-4,6,10-12H,5H2,1H3/t6-,10+,11-,12+/m0/s1
InChIKeyJHZZEADLTDVPHA-ODQYCLEESA-N
XLogP3.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 154714583) is (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is C[C@@H]1[C@H]2OC(c3cc(Cl)cc(Cl)c3)=N[C@H]2C[C@H]1F.
What is the InChIKey of (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is JHZZEADLTDVPHA-ODQYCLEESA-N. The full InChI is InChI=1S/C13H12Cl2FNO/c1-6-10(16)5-11-12(6)18-13(17-11)7-2-8(14)4-9(15)3-7/h2-4,6,10-12H,5H2,1H3/t6-,10+,11-,12+/m0/s1.
What are the key properties of (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 288.15 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aR)-2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 154714583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).