2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol

C12H14F2O3 — CID 116998259

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol
SMILESCCC(CO)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2O3/c1-2-8(7-15)5-9-3-4-10-11(6-9)17-12(13,14)16-10/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyOHOWKRDLTPGEHC-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.57
Rot. Bonds4

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol (PubChem CID 116998259) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol
PubChem CID116998259
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol
SMILESCCC(CO)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2O3/c1-2-8(7-15)5-9-3-4-10-11(6-9)17-12(13,14)16-10/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyOHOWKRDLTPGEHC-UHFFFAOYSA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol (CID 116998259) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol is CCC(CO)Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol?
The InChIKey is OHOWKRDLTPGEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-2-8(7-15)5-9-3-4-10-11(6-9)17-12(13,14)16-10/h3-4,6,8,15H,2,5,7H2,1H3.
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol has a molecular weight of 244.24 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol is sourced from PubChem (CID 116998259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).