1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid

C16H18F2O4 — CID 117497601

IUPAC1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
SMILESCC(F)(F)c1cc2c(cc1C1(C(=O)O)CCCC1)OCCO2
InChIInChI=1S/C16H18F2O4/c1-15(17,18)10-8-12-13(22-7-6-21-12)9-11(10)16(14(19)20)4-2-3-5-16/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyIEOOUVSFJLQVLV-UHFFFAOYSA-N
MW312.31 g/mol
LogP3.47
Rot. Bonds3

About 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid

1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid (PubChem CID 117497601) has the molecular formula C16H18F2O4 and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
PubChem CID117497601
Molecular FormulaC16H18F2O4
Molecular Weight312.31 g/mol
Exact Mass312.12
IUPAC Name1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
SMILESCC(F)(F)c1cc2c(cc1C1(C(=O)O)CCCC1)OCCO2
InChIInChI=1S/C16H18F2O4/c1-15(17,18)10-8-12-13(22-7-6-21-12)9-11(10)16(14(19)20)4-2-3-5-16/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyIEOOUVSFJLQVLV-UHFFFAOYSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid (CID 117497601) is 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid is CC(F)(F)c1cc2c(cc1C1(C(=O)O)CCCC1)OCCO2.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid?
The InChIKey is IEOOUVSFJLQVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O4/c1-15(17,18)10-8-12-13(22-7-6-21-12)9-11(10)16(14(19)20)4-2-3-5-16/h8-9H,2-7H2,1H3,(H,19,20).
What are the key properties of 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid?
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid has a molecular weight of 312.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117497601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).