2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine

C14H16F3NO3 — CID 117488290

IUPAC2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine
SMILESFC(F)(F)c1cc2c(cc1C1CNCCO1)OCCCO2
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-7-12-11(19-3-1-4-20-12)6-9(10)13-8-18-2-5-21-13/h6-7,13,18H,1-5,8H2
InChIKeyPQPWQCUWMGUNLA-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.53
Rot. Bonds1

About 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine

2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine (PubChem CID 117488290) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine.

Molecular Properties

Compound Name2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine
PubChem CID117488290
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine
SMILESFC(F)(F)c1cc2c(cc1C1CNCCO1)OCCCO2
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-7-12-11(19-3-1-4-20-12)6-9(10)13-8-18-2-5-21-13/h6-7,13,18H,1-5,8H2
InChIKeyPQPWQCUWMGUNLA-UHFFFAOYSA-N
XLogP2.53
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine
CID 117392151
7-morpholin-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117346368
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine
CID 117421822
3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117473562
3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117478896
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]morpholine
CID 117470350
2-[2-(1,1-difluoroethyl)-5-methylphenyl]morpholine
CID 117355123
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine
CID 117376104
(2R)-2-(2,4-difluorophenyl)morpholine
CID 93302359
2-[2-(1,1-difluoroethyl)phenyl]morpholine
CID 117326792
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine
CID 117499204

Frequently Asked Questions

What is the IUPAC name of 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine?
The IUPAC name of 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine (CID 117488290) is 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine.
What is the SMILES notation for 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine?
The canonical SMILES for 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine is FC(F)(F)c1cc2c(cc1C1CNCCO1)OCCCO2.
What is the InChIKey of 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine?
The InChIKey is PQPWQCUWMGUNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)10-7-12-11(19-3-1-4-20-12)6-9(10)13-8-18-2-5-21-13/h6-7,13,18H,1-5,8H2.
What are the key properties of 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine?
2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine has a molecular weight of 303.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine is sourced from PubChem (CID 117488290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).