(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol

C11H9BrF4O3 — CID 102291795

IUPAC(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol
SMILESO[C@H](CC(F)(F)F)[C@H](F)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C11H9BrF4O3/c12-5-1-2-7-10(19-4-18-7)8(5)9(13)6(17)3-11(14,15)16/h1-2,6,9,17H,3-4H2/t6-,9+/m1/s1
InChIKeyKQKLRPDNQDWNCX-MUWHJKNJSA-N
MW345.09 g/mol
LogP3.50
Rot. Bonds3

About (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol

(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol (PubChem CID 102291795) has the molecular formula C11H9BrF4O3 and a molecular weight of 345.09 g/mol. Its IUPAC name is (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol
PubChem CID102291795
Molecular FormulaC11H9BrF4O3
Molecular Weight345.09 g/mol
Exact Mass343.97
IUPAC Name(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol
SMILESO[C@H](CC(F)(F)F)[C@H](F)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C11H9BrF4O3/c12-5-1-2-7-10(19-4-18-7)8(5)9(13)6(17)3-11(14,15)16/h1-2,6,9,17H,3-4H2/t6-,9+/m1/s1
InChIKeyKQKLRPDNQDWNCX-MUWHJKNJSA-N
XLogP3.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol with MolForge

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Related Compounds

2-amino-1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]ethanol
CID 84706927
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
CID 140841215
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117443751
(5-bromo-1,3-benzodioxol-4-yl)methanimine
CID 90950974
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
2-(5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117300233
(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 171270594

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol?
The IUPAC name of (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol (CID 102291795) is (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol.
What is the SMILES notation for (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol?
The canonical SMILES for (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol is O[C@H](CC(F)(F)F)[C@H](F)c1c(Br)ccc2c1OCO2.
What is the InChIKey of (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol?
The InChIKey is KQKLRPDNQDWNCX-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H9BrF4O3/c12-5-1-2-7-10(19-4-18-7)8(5)9(13)6(17)3-11(14,15)16/h1-2,6,9,17H,3-4H2/t6-,9+/m1/s1.
What are the key properties of (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol?
(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol has a molecular weight of 345.09 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol is sourced from PubChem (CID 102291795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).