3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid

C14H17FO4 — CID 117424167

IUPAC3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1F)OCCCO2)C(=O)O
InChIInChI=1S/C14H17FO4/c1-14(2,13(16)17)8-9-4-5-10-12(11(9)15)19-7-3-6-18-10/h4-5H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyDTLYRWVDQIVZMC-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.64
Rot. Bonds3

About 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid

3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid (PubChem CID 117424167) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
PubChem CID117424167
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1F)OCCCO2)C(=O)O
InChIInChI=1S/C14H17FO4/c1-14(2,13(16)17)8-9-4-5-10-12(11(9)15)19-7-3-6-18-10/h4-5H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyDTLYRWVDQIVZMC-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 117348785
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117302508
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol
CID 117325345
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid (CID 117424167) is 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc2c(c1F)OCCCO2)C(=O)O.
What is the InChIKey of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
The InChIKey is DTLYRWVDQIVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-14(2,13(16)17)8-9-4-5-10-12(11(9)15)19-7-3-6-18-10/h4-5H,3,6-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid has a molecular weight of 268.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117424167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).