(3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

C15H16Cl2FNO — CID 154714277

IUPAC(3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCC(C)(F)[C@H]1CC[C@@H]2N=C(c3cc(Cl)cc(Cl)c3)O[C@@H]21
InChIInChI=1S/C15H16Cl2FNO/c1-15(2,18)11-3-4-12-13(11)20-14(19-12)8-5-9(16)7-10(17)6-8/h5-7,11-13H,3-4H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyBXFMEYRLZYLTBV-RWMBFGLXSA-N
MW316.20 g/mol
LogP4.67
Rot. Bonds2

About (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

(3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 154714277) has the molecular formula C15H16Cl2FNO and a molecular weight of 316.20 g/mol. Its IUPAC name is (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID154714277
Molecular FormulaC15H16Cl2FNO
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name(3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCC(C)(F)[C@H]1CC[C@@H]2N=C(c3cc(Cl)cc(Cl)c3)O[C@@H]21
InChIInChI=1S/C15H16Cl2FNO/c1-15(2,18)11-3-4-12-13(11)20-14(19-12)8-5-9(16)7-10(17)6-8/h5-7,11-13H,3-4H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyBXFMEYRLZYLTBV-RWMBFGLXSA-N
XLogP4.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole with MolForge

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Related Compounds

(S)-2-(3,5-Dichlorophenyl)-4-isopropyl-4,5-dihydrooxazole
CID 17756876
(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050903
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050906
(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714050
(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
(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050902
(3aR,6R,6aS)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050905
2-(2,4-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 177453560
5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 177519032
2-(3,5-dichlorophenyl)-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 177565576
2-(3,5-Dichlorophenyl)-4-isopropyl-4,5-dihydrooxazole
CID 9547869
2-(3,5-Dichlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazole
CID 9547871

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 154714277) is (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is CC(C)(F)[C@H]1CC[C@@H]2N=C(c3cc(Cl)cc(Cl)c3)O[C@@H]21.
What is the InChIKey of (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is BXFMEYRLZYLTBV-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H16Cl2FNO/c1-15(2,18)11-3-4-12-13(11)20-14(19-12)8-5-9(16)7-10(17)6-8/h5-7,11-13H,3-4H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 316.20 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-2-(3,5-dichlorophenyl)-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 154714277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).