3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol

C12H15FO3 — CID 117325304

IUPAC3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
SMILESOCCCc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C12H15FO3/c13-8-9-6-10(2-1-3-14)12-11(7-9)15-4-5-16-12/h6-7,14H,1-5,8H2
InChIKeyDYTRRLZVDBREMK-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.85
Rot. Bonds4

About 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol

3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol (PubChem CID 117325304) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
PubChem CID117325304
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
SMILESOCCCc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C12H15FO3/c13-8-9-6-10(2-1-3-14)12-11(7-9)15-4-5-16-12/h6-7,14H,1-5,8H2
InChIKeyDYTRRLZVDBREMK-UHFFFAOYSA-N
XLogP1.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117302752
1-[[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-ol
CID 117348853
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325306
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117302751
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
3-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117462920

Frequently Asked Questions

What is the IUPAC name of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol?
The IUPAC name of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol (CID 117325304) is 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol.
What is the SMILES notation for 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol?
The canonical SMILES for 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol is OCCCc1cc(CF)cc2c1OCCO2.
What is the InChIKey of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol?
The InChIKey is DYTRRLZVDBREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c13-8-9-6-10(2-1-3-14)12-11(7-9)15-4-5-16-12/h6-7,14H,1-5,8H2.
What are the key properties of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol?
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol has a molecular weight of 226.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol is sourced from PubChem (CID 117325304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).