6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid

C11H11FO4 — CID 119027397

IUPAC6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1Oc2ccc(F)cc2CC1CO
InChIInChI=1S/C11H11FO4/c12-8-1-2-9-6(4-8)3-7(5-13)10(16-9)11(14)15/h1-2,4,7,10,13H,3,5H2,(H,14,15)
InChIKeyFMDGCWZUNDWEJV-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.82
Rot. Bonds2

About 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid

6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 119027397) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID119027397
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1Oc2ccc(F)cc2CC1CO
InChIInChI=1S/C11H11FO4/c12-8-1-2-9-6(4-8)3-7(5-13)10(16-9)11(14)15/h1-2,4,7,10,13H,3,5H2,(H,14,15)
InChIKeyFMDGCWZUNDWEJV-UHFFFAOYSA-N
XLogP0.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 66365126
2-[carboxymethyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66363950
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]acetic acid
CID 66364079
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-2-phenylpropan-1-ol
CID 66360930
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
N-benzyl-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 146132730
[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]cyclohexyl]methanol
CID 106825333
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethanone
CID 71249247
2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 66360498

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 119027397) is 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid is O=C(O)C1Oc2ccc(F)cc2CC1CO.
What is the InChIKey of 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is FMDGCWZUNDWEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c12-8-1-2-9-6(4-8)3-7(5-13)10(16-9)11(14)15/h1-2,4,7,10,13H,3,5H2,(H,14,15).
What are the key properties of 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 226.20 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 119027397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).