2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol

C13H17F2NO2 — CID 104857715

IUPAC2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol
SMILESC=CCOc1ccccc1CNCC(F)(F)CO
InChIInChI=1S/C13H17F2NO2/c1-2-7-18-12-6-4-3-5-11(12)8-16-9-13(14,15)10-17/h2-6,16-17H,1,7-10H2
InChIKeyJIEQXULXPDAITQ-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.97
Rot. Bonds8

About 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol

2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol (PubChem CID 104857715) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol
PubChem CID104857715
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol
SMILESC=CCOc1ccccc1CNCC(F)(F)CO
InChIInChI=1S/C13H17F2NO2/c1-2-7-18-12-6-4-3-5-11(12)8-16-9-13(14,15)10-17/h2-6,16-17H,1,7-10H2
InChIKeyJIEQXULXPDAITQ-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
CID 7937309
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
2-methyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 115664554
N-[(2-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 43221042
2-methyl-2-[(2-prop-2-enoxyphenyl)methylamino]propane-1,3-diol
CID 7935968
2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 103702186
5,5,5-trifluoro-N-[(2-prop-2-enoxyphenyl)methyl]pentan-1-amine
CID 115491359
(2-prop-2-enoxyphenyl)methanol
CID 11137475
2,2-difluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 104857703
3-[(2-ethylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106173018
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol (CID 104857715) is 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol is C=CCOc1ccccc1CNCC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol?
The InChIKey is JIEQXULXPDAITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-7-18-12-6-4-3-5-11(12)8-16-9-13(14,15)10-17/h2-6,16-17H,1,7-10H2.
What are the key properties of 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol?
2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol has a molecular weight of 257.28 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 104857715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).