3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium

C13H12FNO2 — CID 102529353

IUPAC3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
SMILES[O-][N+]1=C2CCCC=C2C(c2ccccc2F)O1
InChIInChI=1S/C13H12FNO2/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(16)17-13/h1,3,5-7,13H,2,4,8H2
InChIKeyPQDVPCFDZAKVBO-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.87
Rot. Bonds1

About 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium

3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium (PubChem CID 102529353) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
PubChem CID102529353
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
SMILES[O-][N+]1=C2CCCC=C2C(c2ccccc2F)O1
InChIInChI=1S/C13H12FNO2/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(16)17-13/h1,3,5-7,13H,2,4,8H2
InChIKeyPQDVPCFDZAKVBO-UHFFFAOYSA-N
XLogP2.87
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cupron
CID 5354084
(+-)-Benzoin oxime
CID 9924
(5R)-5-benzyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561968
(5R)-5-benzyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561970
(5R)-5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561972
Isoxazole, 4,5-dihydro-3,5-diphenyl-
CID 98238
(5R)-5-benzyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 71561450
(5S)-5-benzyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 71561453
(5S)-5-benzyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561971
(5S)-5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71562089
5-Benzyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 13682273
3-Benzyl-5-phenyl-4,5-dihydro-1,2-oxazole
CID 15470983

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The IUPAC name of 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium (CID 102529353) is 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium.
What is the SMILES notation for 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The canonical SMILES for 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium is [O-][N+]1=C2CCCC=C2C(c2ccccc2F)O1.
What is the InChIKey of 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The InChIKey is PQDVPCFDZAKVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(16)17-13/h1,3,5-7,13H,2,4,8H2.
What are the key properties of 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium has a molecular weight of 233.24 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium is sourced from PubChem (CID 102529353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).