3-ethoxy-2-fluorobenzoate

C9H8FO3- — CID 86306838

IUPAC3-ethoxy-2-fluorobenzoate
SMILESCCOc1cccc(C(=O)[O-])c1F
InChIInChI=1S/C9H9FO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyCQWCJEMORPCATH-UHFFFAOYSA-M
MW183.16 g/mol
LogP0.59
Rot. Bonds3

About 3-ethoxy-2-fluorobenzoate

3-ethoxy-2-fluorobenzoate (PubChem CID 86306838) has the molecular formula C9H8FO3- and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-ethoxy-2-fluorobenzoate.

Molecular Properties

Compound Name3-ethoxy-2-fluorobenzoate
PubChem CID86306838
Molecular FormulaC9H8FO3-
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-ethoxy-2-fluorobenzoate
SMILESCCOc1cccc(C(=O)[O-])c1F
InChIInChI=1S/C9H9FO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyCQWCJEMORPCATH-UHFFFAOYSA-M
XLogP0.59
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949
1-(2-ethoxyphenyl)-2-(2-fluoro-3-methylphenoxy)ethanone
CID 107659470
3-ethoxy-2-hydroxybenzoic acid
CID 13026922
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
2-ethoxybenzenecarboperoxoic acid
CID 22314606
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 134616559
2,4-diethoxybenzoate
CID 6951194
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-fluorobenzoate?
The IUPAC name of 3-ethoxy-2-fluorobenzoate (CID 86306838) is 3-ethoxy-2-fluorobenzoate.
What is the SMILES notation for 3-ethoxy-2-fluorobenzoate?
The canonical SMILES for 3-ethoxy-2-fluorobenzoate is CCOc1cccc(C(=O)[O-])c1F.
What is the InChIKey of 3-ethoxy-2-fluorobenzoate?
The InChIKey is CQWCJEMORPCATH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9FO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5H,2H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-ethoxy-2-fluorobenzoate?
3-ethoxy-2-fluorobenzoate has a molecular weight of 183.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 86306838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).