3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol

C13H19F2NO2 — CID 115122499

IUPAC3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol
SMILESCC(C)(CNCC(O)CO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-13(2,8-16-6-10(18)7-17)9-3-4-11(14)12(15)5-9/h3-5,10,16-18H,6-8H2,1-2H3
InChIKeyUQSYSTRRENZFEX-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.19
Rot. Bonds6

About 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol

3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol (PubChem CID 115122499) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol
PubChem CID115122499
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol
SMILESCC(C)(CNCC(O)CO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-13(2,8-16-6-10(18)7-17)9-3-4-11(14)12(15)5-9/h3-5,10,16-18H,6-8H2,1-2H3
InChIKeyUQSYSTRRENZFEX-UHFFFAOYSA-N
XLogP1.19
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122482
1-N-[2-(3,4-difluorophenyl)-2-methylpropyl]propane-1,2-diamine
CID 115197053
N-(bromomethyl)-2-(3,4-difluorophenyl)-2-methylpropan-1-amine
CID 115262544
2-[[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251149
2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223528
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-hydroxypropanamide
CID 115141139
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176125
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234381
3-[[2-methyl-2-(2-methylphenyl)propyl]amino]propane-1,2-diol
CID 115122512
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122528
2-[[[2-(3-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutan-1-ol
CID 115252294
2-[[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251143

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol (CID 115122499) is 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol is CC(C)(CNCC(O)CO)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
The InChIKey is UQSYSTRRENZFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-13(2,8-16-6-10(18)7-17)9-3-4-11(14)12(15)5-9/h3-5,10,16-18H,6-8H2,1-2H3.
What are the key properties of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol?
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol has a molecular weight of 259.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol is sourced from PubChem (CID 115122499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).