ethane;2-fluorobenzoic acid

C9H11FO2 — CID 91182768

IUPACethane;2-fluorobenzoic acid
SMILESCC.O=C(O)c1ccccc1F
InChIInChI=1S/C7H5FO2.C2H6/c8-6-4-2-1-3-5(6)7(9)10;1-2/h1-4H,(H,9,10);1-2H3
InChIKeyGJLJSFYNOPLAOG-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.55
Rot. Bonds1

About ethane;2-fluorobenzoic acid

ethane;2-fluorobenzoic acid (PubChem CID 91182768) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is ethane;2-fluorobenzoic acid.

Molecular Properties

Compound Nameethane;2-fluorobenzoic acid
PubChem CID91182768
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Nameethane;2-fluorobenzoic acid
SMILESCC.O=C(O)c1ccccc1F
InChIInChI=1S/C7H5FO2.C2H6/c8-6-4-2-1-3-5(6)7(9)10;1-2/h1-4H,(H,9,10);1-2H3
InChIKeyGJLJSFYNOPLAOG-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluorobenzoic acid?
The IUPAC name of ethane;2-fluorobenzoic acid (CID 91182768) is ethane;2-fluorobenzoic acid.
What is the SMILES notation for ethane;2-fluorobenzoic acid?
The canonical SMILES for ethane;2-fluorobenzoic acid is CC.O=C(O)c1ccccc1F.
What is the InChIKey of ethane;2-fluorobenzoic acid?
The InChIKey is GJLJSFYNOPLAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2.C2H6/c8-6-4-2-1-3-5(6)7(9)10;1-2/h1-4H,(H,9,10);1-2H3.
What are the key properties of ethane;2-fluorobenzoic acid?
ethane;2-fluorobenzoic acid has a molecular weight of 170.18 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluorobenzoic acid is sourced from PubChem (CID 91182768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).