3-(1-fluoroethyl)-2H-1,3-benzoxazole

C9H10FNO — CID 174841645

IUPAC3-(1-fluoroethyl)-2H-1,3-benzoxazole
SMILESCC(F)N1COc2ccccc21
InChIInChI=1S/C9H10FNO/c1-7(10)11-6-12-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3
InChIKeyVHZSVHVWUBFRNS-UHFFFAOYSA-N
MW167.18 g/mol
LogP2.16
Rot. Bonds1

About 3-(1-fluoroethyl)-2H-1,3-benzoxazole

3-(1-fluoroethyl)-2H-1,3-benzoxazole (PubChem CID 174841645) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-(1-fluoroethyl)-2H-1,3-benzoxazole
PubChem CID174841645
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name3-(1-fluoroethyl)-2H-1,3-benzoxazole
SMILESCC(F)N1COc2ccccc21
InChIInChI=1S/C9H10FNO/c1-7(10)11-6-12-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3
InChIKeyVHZSVHVWUBFRNS-UHFFFAOYSA-N
XLogP2.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-2H-1,3-benzoxazole?
The IUPAC name of 3-(1-fluoroethyl)-2H-1,3-benzoxazole (CID 174841645) is 3-(1-fluoroethyl)-2H-1,3-benzoxazole.
What is the SMILES notation for 3-(1-fluoroethyl)-2H-1,3-benzoxazole?
The canonical SMILES for 3-(1-fluoroethyl)-2H-1,3-benzoxazole is CC(F)N1COc2ccccc21.
What is the InChIKey of 3-(1-fluoroethyl)-2H-1,3-benzoxazole?
The InChIKey is VHZSVHVWUBFRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-7(10)11-6-12-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3.
What are the key properties of 3-(1-fluoroethyl)-2H-1,3-benzoxazole?
3-(1-fluoroethyl)-2H-1,3-benzoxazole has a molecular weight of 167.18 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-2H-1,3-benzoxazole is sourced from PubChem (CID 174841645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).