7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

C12H12F2O4 — CID 117398737

IUPAC7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESCC(F)(F)c1cc2c(cc1C(=O)O)OCCCO2
InChIInChI=1S/C12H12F2O4/c1-12(13,14)8-6-10-9(5-7(8)11(15)16)17-3-2-4-18-10/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyNLHQCGTUPBWVIQ-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.66
Rot. Bonds2

About 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (PubChem CID 117398737) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.

Molecular Properties

Compound Name7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
PubChem CID117398737
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESCC(F)(F)c1cc2c(cc1C(=O)O)OCCCO2
InChIInChI=1S/C12H12F2O4/c1-12(13,14)8-6-10-9(5-7(8)11(15)16)17-3-2-4-18-10/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyNLHQCGTUPBWVIQ-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone
CID 84710170
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 84691739
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The IUPAC name of 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (CID 117398737) is 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.
What is the SMILES notation for 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The canonical SMILES for 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is CC(F)(F)c1cc2c(cc1C(=O)O)OCCCO2.
What is the InChIKey of 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The InChIKey is NLHQCGTUPBWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-12(13,14)8-6-10-9(5-7(8)11(15)16)17-3-2-4-18-10/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid has a molecular weight of 258.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is sourced from PubChem (CID 117398737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).