1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol

C12H13F3O3 — CID 105104728

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol
SMILESOC(CCC(F)(F)F)c1cccc2c1OCCO2
InChIInChI=1S/C12H13F3O3/c13-12(14,15)5-4-9(16)8-2-1-3-10-11(8)18-7-6-17-10/h1-3,9,16H,4-7H2
InChIKeyRSRXJEUNWWNPBS-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.83
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol (PubChem CID 105104728) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol
PubChem CID105104728
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol
SMILESOC(CCC(F)(F)F)c1cccc2c1OCCO2
InChIInChI=1S/C12H13F3O3/c13-12(14,15)5-4-9(16)8-2-1-3-10-11(8)18-7-6-17-10/h1-3,9,16H,4-7H2
InChIKeyRSRXJEUNWWNPBS-UHFFFAOYSA-N
XLogP2.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methoxy-4-methylpentan-1-ol
CID 103028378
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyethanol
CID 105111843
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methylphenyl)ethanol
CID 63016038
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
CID 97168065
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 105130946
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine
CID 165343472
2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 105115570
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-ethylthiophen-2-yl)ethanol
CID 105087755
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol (CID 105104728) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol is OC(CCC(F)(F)F)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is RSRXJEUNWWNPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c13-12(14,15)5-4-9(16)8-2-1-3-10-11(8)18-7-6-17-10/h1-3,9,16H,4-7H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 262.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 105104728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).