2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide

C13H13ClF3NO3 — CID 18266542

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c14-9-4-8(6-11(19)18-7-13(15,16)17)5-10-12(9)21-3-1-2-20-10/h4-5H,1-3,6-7H2,(H,18,19)
InChIKeyVLFQFXGMFUZFKO-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.72
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 18266542) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID18266542
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c14-9-4-8(6-11(19)18-7-13(15,16)17)5-10-12(9)21-3-1-2-20-10/h4-5H,1-3,6-7H2,(H,18,19)
InChIKeyVLFQFXGMFUZFKO-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(4-fluorophenyl)sulfanylpropyl]acetamide
CID 55450580
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 18266542) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCC(F)(F)F.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VLFQFXGMFUZFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-9-4-8(6-11(19)18-7-13(15,16)17)5-10-12(9)21-3-1-2-20-10/h4-5H,1-3,6-7H2,(H,18,19).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 323.70 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 18266542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).