2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol

C14H21BrO3 — CID 79448106

IUPAC2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol
SMILESCC(C)OCCC(CO)(CO)c1ccccc1Br
InChIInChI=1S/C14H21BrO3/c1-11(2)18-8-7-14(9-16,10-17)12-5-3-4-6-13(12)15/h3-6,11,16-17H,7-10H2,1-2H3
InChIKeyBKIVTKKZYMMWEB-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.49
Rot. Bonds7

About 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol

2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol (PubChem CID 79448106) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol
PubChem CID79448106
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol
SMILESCC(C)OCCC(CO)(CO)c1ccccc1Br
InChIInChI=1S/C14H21BrO3/c1-11(2)18-8-7-14(9-16,10-17)12-5-3-4-6-13(12)15/h3-6,11,16-17H,7-10H2,1-2H3
InChIKeyBKIVTKKZYMMWEB-UHFFFAOYSA-N
XLogP2.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-phenyl-4-propan-2-yloxybutan-1-ol
CID 66060643
2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol
CID 79445713
2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
CID 79446991
1-bromo-2-[1-bromo-2-(2-propan-2-yloxyethoxy)propan-2-yl]benzene
CID 114773077
1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
CID 79452898
2-(aminomethyl)-2-(4-fluorophenyl)-4-propan-2-yloxybutan-1-ol
CID 106505969
2-(2-bromophenyl)-2-[(4-fluorophenyl)methyl]propane-1,3-diol
CID 79448193
2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
CID 79449876
2-(2-bromophenyl)-2,2-difluoroethanol
CID 91926417
1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
CID 79455447
2,2-dimethyl-4-propan-2-yloxybutan-1-ol
CID 66023618
2-(2-fluorophenyl)-2-(3-methylbutyl)propane-1,3-diol
CID 79447347

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol?
The IUPAC name of 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol (CID 79448106) is 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol is CC(C)OCCC(CO)(CO)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol?
The InChIKey is BKIVTKKZYMMWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-11(2)18-8-7-14(9-16,10-17)12-5-3-4-6-13(12)15/h3-6,11,16-17H,7-10H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol?
2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol has a molecular weight of 317.22 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol is sourced from PubChem (CID 79448106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).