(3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one

C11H7F2NO2 — CID 134965881

IUPAC(3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one
SMILESO=C1N[C@@H]2C=Cc3cc(F)c(F)cc3[C@H]2O1
InChIInChI=1S/C11H7F2NO2/c12-7-3-5-1-2-9-10(16-11(15)14-9)6(5)4-8(7)13/h1-4,9-10H,(H,14,15)/t9-,10-/m1/s1
InChIKeyDODVQOOOKIZHDR-NXEZZACHSA-N
MW223.18 g/mol
LogP2.14
Rot. Bonds

About (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one

(3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one (PubChem CID 134965881) has the molecular formula C11H7F2NO2 and a molecular weight of 223.18 g/mol. Its IUPAC name is (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one
PubChem CID134965881
Molecular FormulaC11H7F2NO2
Molecular Weight223.18 g/mol
Exact Mass223.04
IUPAC Name(3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one
SMILESO=C1N[C@@H]2C=Cc3cc(F)c(F)cc3[C@H]2O1
InChIInChI=1S/C11H7F2NO2/c12-7-3-5-1-2-9-10(16-11(15)14-9)6(5)4-8(7)13/h1-4,9-10H,(H,14,15)/t9-,10-/m1/s1
InChIKeyDODVQOOOKIZHDR-NXEZZACHSA-N
XLogP2.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one with MolForge

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Related Compounds

5-Phenyl-1,3-oxazolidin-2-one
CID 202193
(5S)-5-phenyl-1,3-oxazolidin-2-one
CID 10855806
4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
CID 853161
(4S,5R)-(-)-cis-4,5-Diphenyl-2-oxazolidinone
CID 9859564
(4R,5S)-(+)-cis-4,5-Diphenyl-2-oxazolidinone
CID 10868374
4-Methyl-5-phenyl-1,3-oxazolidin-2-one
CID 250174
2-Oxazolidinone, 5-((2-(trifluoromethyl)phenyl)methyl)-
CID 3046896
(4R,5S)-(+)-4-Methyl-5-phenyl-2-oxazolidinone
CID 2733812
5-(3-Fluorophenyl)-2-oxo-N-(propan-2-yl)-1,3-oxazolidine-3-carboximidic acid
CID 214992
(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one
CID 23583229
5-(4-(Trifluoromethyl)phenyl)-1,3-oxazolidin-2-one
CID 59287351
5-(3-Methylphenyl)-1,3-oxazolidin-2-one
CID 64985229

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one?
The IUPAC name of (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one (CID 134965881) is (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one.
What is the SMILES notation for (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one?
The canonical SMILES for (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one is O=C1N[C@@H]2C=Cc3cc(F)c(F)cc3[C@H]2O1.
What is the InChIKey of (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one?
The InChIKey is DODVQOOOKIZHDR-NXEZZACHSA-N. The full InChI is InChI=1S/C11H7F2NO2/c12-7-3-5-1-2-9-10(16-11(15)14-9)6(5)4-8(7)13/h1-4,9-10H,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one?
(3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one has a molecular weight of 223.18 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-7,8-difluoro-3a,9b-dihydro-3H-benzo[g][1,3]benzoxazol-2-one is sourced from PubChem (CID 134965881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).