1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

C13H14ClF3O4 — CID 103210181

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H14ClF3O4/c14-9-6-12-11(20-3-4-21-12)5-8(9)10(18)1-2-19-7-13(15,16)17/h5-6,10,18H,1-4,7H2
InChIKeyHWQXDPAUWNLGAH-UHFFFAOYSA-N
MW326.70 g/mol
LogP3.11
Rot. Bonds5

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103210181) has the molecular formula C13H14ClF3O4 and a molecular weight of 326.70 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103210181
Molecular FormulaC13H14ClF3O4
Molecular Weight326.70 g/mol
Exact Mass326.05
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H14ClF3O4/c14-9-6-12-11(20-3-4-21-12)5-8(9)10(18)1-2-19-7-13(15,16)17/h5-6,10,18H,1-4,7H2
InChIKeyHWQXDPAUWNLGAH-UHFFFAOYSA-N
XLogP3.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3,3-trifluoropropan-1-ol
CID 61082788
1-(2,3-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147543
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
CID 43152836
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103210168
1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
CID 83988195
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
1-(2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 55182098
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 106762188
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylbutan-1-ol
CID 61082388
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207867
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103210181) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is OC(CCOCC(F)(F)F)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is HWQXDPAUWNLGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O4/c14-9-6-12-11(20-3-4-21-12)5-8(9)10(18)1-2-19-7-13(15,16)17/h5-6,10,18H,1-4,7H2.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 326.70 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103210181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).