1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol

C13H14BrF3O4 — CID 103210168

IUPAC1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol
SMILESOC(COCC(F)(F)F)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C13H14BrF3O4/c14-9-5-12-11(20-2-1-3-21-12)4-8(9)10(18)6-19-7-13(15,16)17/h4-5,10,18H,1-3,6-7H2
InChIKeyOLOQRLVJTMYJMQ-UHFFFAOYSA-N
MW371.15 g/mol
LogP3.22
Rot. Bonds4

About 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol (PubChem CID 103210168) has the molecular formula C13H14BrF3O4 and a molecular weight of 371.15 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol
PubChem CID103210168
Molecular FormulaC13H14BrF3O4
Molecular Weight371.15 g/mol
Exact Mass370.00
IUPAC Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol
SMILESOC(COCC(F)(F)F)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C13H14BrF3O4/c14-9-5-12-11(20-2-1-3-21-12)4-8(9)10(18)6-19-7-13(15,16)17/h4-5,10,18H,1-3,6-7H2
InChIKeyOLOQRLVJTMYJMQ-UHFFFAOYSA-N
XLogP3.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
CID 82962827
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103210181
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol
CID 61087651
2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide
CID 61329946
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
CID 106855349
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
CID 61087648
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964177
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
CID 61087644
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol
CID 65238690
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171213192

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol?
The IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol (CID 103210168) is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol is OC(COCC(F)(F)F)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol?
The InChIKey is OLOQRLVJTMYJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O4/c14-9-5-12-11(20-2-1-3-21-12)4-8(9)10(18)6-19-7-13(15,16)17/h4-5,10,18H,1-3,6-7H2.
What are the key properties of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol?
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol has a molecular weight of 371.15 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol is sourced from PubChem (CID 103210168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).