1-fluoroethylbenzene;formic acid

C9H11FO2 — CID 142578385

IUPAC1-fluoroethylbenzene;formic acid
SMILESCC(F)c1ccccc1.O=CO
InChIInChI=1S/C8H9F.CH2O2/c1-7(9)8-5-3-2-4-6-8;2-1-3/h2-7H,1H3;1H,(H,2,3)
InChIKeySKOORTXLIFIUKJ-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.42
Rot. Bonds1

About 1-fluoroethylbenzene;formic acid

1-fluoroethylbenzene;formic acid (PubChem CID 142578385) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 1-fluoroethylbenzene;formic acid.

Molecular Properties

Compound Name1-fluoroethylbenzene;formic acid
PubChem CID142578385
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name1-fluoroethylbenzene;formic acid
SMILESCC(F)c1ccccc1.O=CO
InChIInChI=1S/C8H9F.CH2O2/c1-7(9)8-5-3-2-4-6-8;2-1-3/h2-7H,1H3;1H,(H,2,3)
InChIKeySKOORTXLIFIUKJ-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoroethylbenzene;formic acid?
The IUPAC name of 1-fluoroethylbenzene;formic acid (CID 142578385) is 1-fluoroethylbenzene;formic acid.
What is the SMILES notation for 1-fluoroethylbenzene;formic acid?
The canonical SMILES for 1-fluoroethylbenzene;formic acid is CC(F)c1ccccc1.O=CO.
What is the InChIKey of 1-fluoroethylbenzene;formic acid?
The InChIKey is SKOORTXLIFIUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F.CH2O2/c1-7(9)8-5-3-2-4-6-8;2-1-3/h2-7H,1H3;1H,(H,2,3).
What are the key properties of 1-fluoroethylbenzene;formic acid?
1-fluoroethylbenzene;formic acid has a molecular weight of 170.18 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethylbenzene;formic acid is sourced from PubChem (CID 142578385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).