3-fluoro-4-methoxybenzoate

C8H6FO3- — CID 4251674

IUPAC3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1F
InChIInChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)/p-1
InChIKeyHYNNNQDQEORWEU-UHFFFAOYSA-M
MW169.13 g/mol
LogP0.20
Rot. Bonds2

About 3-fluoro-4-methoxybenzoate

3-fluoro-4-methoxybenzoate (PubChem CID 4251674) has the molecular formula C8H6FO3- and a molecular weight of 169.13 g/mol. Its IUPAC name is 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name3-fluoro-4-methoxybenzoate
PubChem CID4251674
Molecular FormulaC8H6FO3-
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1F
InChIInChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)/p-1
InChIKeyHYNNNQDQEORWEU-UHFFFAOYSA-M
XLogP0.20
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
(3-fluoro-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476859
4-(4-fluoro-3-methoxyphenyl)benzoate
CID 86307174
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
2-fluoro-1-methoxy-4-prop-1-en-2-ylbenzene
CID 64665544
3-ethoxy-4-methoxybenzoate
CID 7020473
(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methanone
CID 22015795
(4-fluoro-2,6-dimethylphenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 106876723
(3,5-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 24723233

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxybenzoate?
The IUPAC name of 3-fluoro-4-methoxybenzoate (CID 4251674) is 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for 3-fluoro-4-methoxybenzoate?
The canonical SMILES for 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)[O-])cc1F.
What is the InChIKey of 3-fluoro-4-methoxybenzoate?
The InChIKey is HYNNNQDQEORWEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)/p-1.
What are the key properties of 3-fluoro-4-methoxybenzoate?
3-fluoro-4-methoxybenzoate has a molecular weight of 169.13 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 4251674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).