6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate

C10H11FO4 — CID 141330874

IUPAC6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
SMILESO.O=C(O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C10H9FO3.H2O/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13;/h2,4-5,9H,1,3H2,(H,12,13);1H2
InChIKeyJUIAVFYETZTGMX-UHFFFAOYSA-N
MW214.19 g/mol
LogP0.78
Rot. Bonds1

About 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate

6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate (PubChem CID 141330874) has the molecular formula C10H11FO4 and a molecular weight of 214.19 g/mol. Its IUPAC name is 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
PubChem CID141330874
Molecular FormulaC10H11FO4
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
SMILESO.O=C(O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C10H9FO3.H2O/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13;/h2,4-5,9H,1,3H2,(H,12,13);1H2
InChIKeyJUIAVFYETZTGMX-UHFFFAOYSA-N
XLogP0.78
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;piperidine-1-carboxamide
CID 69467319
1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethanone
CID 71249247
2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane
CID 143652551
(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 94865790
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
ethane;6-phosphanyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 143613113
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
CID 59245322
(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70048394
6-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392785
prop-2-enyl 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 68654698
2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 118312008
7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 18005850

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate?
The IUPAC name of 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate (CID 141330874) is 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate.
What is the SMILES notation for 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate?
The canonical SMILES for 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate is O.O=C(O)C1CCc2cc(F)ccc2O1.
What is the InChIKey of 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate?
The InChIKey is JUIAVFYETZTGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3.H2O/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13;/h2,4-5,9H,1,3H2,(H,12,13);1H2.
What are the key properties of 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate?
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate has a molecular weight of 214.19 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate is sourced from PubChem (CID 141330874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).