2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane

C13H16ClFO2 — CID 143652551

IUPAC2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane
SMILESCC.O=C(CCl)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C11H10ClFO2.C2H6/c12-6-9(14)11-3-1-7-5-8(13)2-4-10(7)15-11;1-2/h2,4-5,11H,1,3,6H2;1-2H3
InChIKeyKHZJIOLFAIMJOI-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.35
Rot. Bonds2

About 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane

2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane (PubChem CID 143652551) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane.

Molecular Properties

Compound Name2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane
PubChem CID143652551
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane
SMILESCC.O=C(CCl)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C11H10ClFO2.C2H6/c12-6-9(14)11-3-1-7-5-8(13)2-4-10(7)15-11;1-2/h2,4-5,11H,1,3,6H2;1-2H3
InChIKeyKHZJIOLFAIMJOI-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethanone
CID 71249247
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
CID 59245322
2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 118312008
prop-2-enyl 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 68654698
ethane;1-(6-methyl-3,4-dihydro-2H-chromen-2-yl)propan-1-one
CID 143613083
2-(bromomethyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 69246193
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;piperidine-1-carboxamide
CID 69467319
(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carboxamide
CID 66893695
2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone
CID 145124833
(2S)-6-fluoro-2-propan-2-yl-3,4-dihydro-2H-chromene
CID 129390775

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane?
The IUPAC name of 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane (CID 143652551) is 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane.
What is the SMILES notation for 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane?
The canonical SMILES for 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane is CC.O=C(CCl)C1CCc2cc(F)ccc2O1.
What is the InChIKey of 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane?
The InChIKey is KHZJIOLFAIMJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO2.C2H6/c12-6-9(14)11-3-1-7-5-8(13)2-4-10(7)15-11;1-2/h2,4-5,11H,1,3,6H2;1-2H3.
What are the key properties of 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane?
2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane has a molecular weight of 258.72 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane is sourced from PubChem (CID 143652551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).