2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

C9H8FNO2 — CID 174919605

IUPAC2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1Nc2ccccc2OC1F
InChIInChI=1S/C9H8FNO2/c10-9-7(5-12)11-6-3-1-2-4-8(6)13-9/h1-5,7,9,11H
InChIKeySDVHJJVQQHAESW-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.35
Rot. Bonds1

About 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174919605) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
PubChem CID174919605
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1Nc2ccccc2OC1F
InChIInChI=1S/C9H8FNO2/c10-9-7(5-12)11-6-3-1-2-4-8(6)13-9/h1-5,7,9,11H
InChIKeySDVHJJVQQHAESW-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (CID 174919605) is 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is O=CC1Nc2ccccc2OC1F.
What is the InChIKey of 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is SDVHJJVQQHAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-9-7(5-12)11-6-3-1-2-4-8(6)13-9/h1-5,7,9,11H.
What are the key properties of 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 181.17 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174919605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).