(3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole

C9H13F2NO — CID 162594467

IUPAC(3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
SMILESCCC1C[C@H]2ON=C(C)[C@H]2C1(F)F
InChIInChI=1S/C9H13F2NO/c1-3-6-4-7-8(9(6,10)11)5(2)12-13-7/h6-8H,3-4H2,1-2H3/t6?,7-,8-/m1/s1
InChIKeyPUAMIFMRGCWHMT-SPDVFEMOSA-N
MW189.20 g/mol
LogP2.44
Rot. Bonds1

About (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole

(3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole (PubChem CID 162594467) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
PubChem CID162594467
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name(3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
SMILESCCC1C[C@H]2ON=C(C)[C@H]2C1(F)F
InChIInChI=1S/C9H13F2NO/c1-3-6-4-7-8(9(6,10)11)5(2)12-13-7/h6-8H,3-4H2,1-2H3/t6?,7-,8-/m1/s1
InChIKeyPUAMIFMRGCWHMT-SPDVFEMOSA-N
XLogP2.44
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The IUPAC name of (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole (CID 162594467) is (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole.
What is the SMILES notation for (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The canonical SMILES for (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole is CCC1C[C@H]2ON=C(C)[C@H]2C1(F)F.
What is the InChIKey of (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The InChIKey is PUAMIFMRGCWHMT-SPDVFEMOSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-3-6-4-7-8(9(6,10)11)5(2)12-13-7/h6-8H,3-4H2,1-2H3/t6?,7-,8-/m1/s1.
What are the key properties of (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
(3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole has a molecular weight of 189.20 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole is sourced from PubChem (CID 162594467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).