(3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole

C9H11F2NO — CID 118070158

IUPAC(3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole
SMILESCC1=NO[C@@H]2CC3CC3C(F)(F)[C@H]12
InChIInChI=1S/C9H11F2NO/c1-4-8-7(13-12-4)3-5-2-6(5)9(8,10)11/h5-8H,2-3H2,1H3/t5?,6?,7-,8-/m1/s1
InChIKeyOSAAMYBRGXQDFW-DWYQZRHDSA-N
MW187.19 g/mol
LogP2.05
Rot. Bonds

About (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole

(3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole (PubChem CID 118070158) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole.

Molecular Properties

Compound Name(3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole
PubChem CID118070158
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole
SMILESCC1=NO[C@@H]2CC3CC3C(F)(F)[C@H]12
InChIInChI=1S/C9H11F2NO/c1-4-8-7(13-12-4)3-5-2-6(5)9(8,10)11/h5-8H,2-3H2,1H3/t5?,6?,7-,8-/m1/s1
InChIKeyOSAAMYBRGXQDFW-DWYQZRHDSA-N
XLogP2.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole?
The IUPAC name of (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole (CID 118070158) is (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole.
What is the SMILES notation for (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole?
The canonical SMILES for (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole is CC1=NO[C@@H]2CC3CC3C(F)(F)[C@H]12.
What is the InChIKey of (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole?
The InChIKey is OSAAMYBRGXQDFW-DWYQZRHDSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-4-8-7(13-12-4)3-5-2-6(5)9(8,10)11/h5-8H,2-3H2,1H3/t5?,6?,7-,8-/m1/s1.
What are the key properties of (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole?
(3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole has a molecular weight of 187.19 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4,4-difluoro-3-methyl-3a,4a,5,5a,6,6a-hexahydrocyclopropa[f][1,2]benzoxazole is sourced from PubChem (CID 118070158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).