6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane

C14H14Cl2F2O3 — CID 142848529

IUPAC6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)CF
InChIInChI=1S/C12H8Cl2F2O3.C2H6/c13-6-1-5-2-7(12(17)18)11(9(16)4-15)19-10(5)8(14)3-6;1-2/h1-3,9,11H,4H2,(H,17,18);1-2H3
InChIKeyWHEDTKWYNXSANR-UHFFFAOYSA-N
MW339.17 g/mol
LogP4.56
Rot. Bonds3

About 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane

6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane (PubChem CID 142848529) has the molecular formula C14H14Cl2F2O3 and a molecular weight of 339.17 g/mol. Its IUPAC name is 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane
PubChem CID142848529
Molecular FormulaC14H14Cl2F2O3
Molecular Weight339.17 g/mol
Exact Mass338.03
IUPAC Name6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)CF
InChIInChI=1S/C12H8Cl2F2O3.C2H6/c13-6-1-5-2-7(12(17)18)11(9(16)4-15)19-10(5)8(14)3-6;1-2/h1-3,9,11H,4H2,(H,17,18);1-2H3
InChIKeyWHEDTKWYNXSANR-UHFFFAOYSA-N
XLogP4.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6,8-dichloro-2-fluoro-2H-chromene-3-carboxylic acid;fluoroethane
CID 142190519
8-chloro-2-(1-fluoroethyl)-6-methyl-2H-chromene-3-carboxylic acid;fluoromethane
CID 142913088
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 20601613
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
CID 142820888
1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 162618930
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889799
6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane
CID 142920549
fluoroethane;2-(1-fluoroethyl)-6-methyl-2H-chromene-3-carboxylic acid;fluoromethane
CID 142959151
(2R)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934510
(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54232845

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane?
The IUPAC name of 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane (CID 142848529) is 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane.
What is the SMILES notation for 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane?
The canonical SMILES for 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane is CC.O=C(O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)CF.
What is the InChIKey of 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane?
The InChIKey is WHEDTKWYNXSANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2O3.C2H6/c13-6-1-5-2-7(12(17)18)11(9(16)4-15)19-10(5)8(14)3-6;1-2/h1-3,9,11H,4H2,(H,17,18);1-2H3.
What are the key properties of 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane?
6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane has a molecular weight of 339.17 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane is sourced from PubChem (CID 142848529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).