2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol

C13H17BrF2O2 — CID 114166996

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O2/c1-8(2)13(6-17,7-18)5-9-11(15)4-3-10(14)12(9)16/h3-4,8,17-18H,5-7H2,1-2H3
InChIKeyLOOLCPYROBZZOW-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.90
Rot. Bonds5

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol

2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 114166996) has the molecular formula C13H17BrF2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID114166996
Molecular FormulaC13H17BrF2O2
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O2/c1-8(2)13(6-17,7-18)5-9-11(15)4-3-10(14)12(9)16/h3-4,8,17-18H,5-7H2,1-2H3
InChIKeyLOOLCPYROBZZOW-UHFFFAOYSA-N
XLogP2.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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(2R)-3-(3-bromophenyl)-2-fluorobut-3-en-1-ol
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CID 21908372

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol (CID 114166996) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol is CC(C)C(CO)(CO)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is LOOLCPYROBZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O2/c1-8(2)13(6-17,7-18)5-9-11(15)4-3-10(14)12(9)16/h3-4,8,17-18H,5-7H2,1-2H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 323.18 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 114166996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).