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

C13H17BrF2O2 — CID 106273886

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O2/c1-2-5-13(7-17,8-18)6-9-11(15)4-3-10(14)12(9)16/h3-4,17-18H,2,5-8H2,1H3
InChIKeyVDADOTBZDGMTKN-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.04
Rot. Bonds6

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

2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol (PubChem CID 106273886) 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-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
PubChem CID106273886
Molecular FormulaC13H17BrF2O2
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O2/c1-2-5-13(7-17,8-18)6-9-11(15)4-3-10(14)12(9)16/h3-4,17-18H,2,5-8H2,1H3
InChIKeyVDADOTBZDGMTKN-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.04
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

3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
CID 106265112
1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-2-amine
CID 106273555
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 106271309
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 114166996
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)-2-methylpropan-1-ol
CID 106272229
2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 79450730
2-[(3-bromo-2,6-difluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 114166681
2-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methylpentan-1-amine
CID 106271410
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-phenylpropane-1,3-diol
CID 106273888
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 106265143
4-(3-bromo-2,6-difluorophenyl)heptan-4-ol
CID 106941520
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
CID 106271457

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol (CID 106273886) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol is CCCC(CO)(CO)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol?
The InChIKey is VDADOTBZDGMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O2/c1-2-5-13(7-17,8-18)6-9-11(15)4-3-10(14)12(9)16/h3-4,17-18H,2,5-8H2,1H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol?
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol has a molecular weight of 323.18 g/mol, XLogP of 3.04, 6 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-propylpropane-1,3-diol is sourced from PubChem (CID 106273886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).