3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol

C12H16BrF2NO3 — CID 66171300

IUPAC3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H16BrF2NO3/c1-12(18,7-17)6-16-5-8-4-9(13)2-3-10(8)19-11(14)15/h2-4,11,16-18H,5-7H2,1H3
InChIKeyXODJOVGMNXJCSB-UHFFFAOYSA-N
MW340.16 g/mol
LogP1.88
Rot. Bonds7

About 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol

3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol (PubChem CID 66171300) has the molecular formula C12H16BrF2NO3 and a molecular weight of 340.16 g/mol. Its IUPAC name is 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol
PubChem CID66171300
Molecular FormulaC12H16BrF2NO3
Molecular Weight340.16 g/mol
Exact Mass339.03
IUPAC Name3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H16BrF2NO3/c1-12(18,7-17)6-16-5-8-4-9(13)2-3-10(8)19-11(14)15/h2-4,11,16-18H,5-7H2,1H3
InChIKeyXODJOVGMNXJCSB-UHFFFAOYSA-N
XLogP1.88
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43220886
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropane-1,2-diol
CID 66169814
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
CID 107582286
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol
CID 119107226
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]aniline
CID 43762816

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol (CID 66171300) is 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol is CC(O)(CO)CNCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol?
The InChIKey is XODJOVGMNXJCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO3/c1-12(18,7-17)6-16-5-8-4-9(13)2-3-10(8)19-11(14)15/h2-4,11,16-18H,5-7H2,1H3.
What are the key properties of 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol?
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol has a molecular weight of 340.16 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66171300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).