2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride

C11H16ClF2NO3 — CID 171313729

IUPAC2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@H](N)CC(F)F)c(OC)c1.Cl
InChIInChI=1S/C11H15F2NO3.ClH/c1-16-6-3-8(15)11(9(4-6)17-2)7(14)5-10(12)13;/h3-4,7,10,15H,5,14H2,1-2H3;1H/t7-;/m1./s1
InChIKeyUKBHPOBHWYBZLI-OGFXRTJISA-N
MW283.70 g/mol
LogP2.49
Rot. Bonds5

About 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride

2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171313729) has the molecular formula C11H16ClF2NO3 and a molecular weight of 283.70 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171313729
Molecular FormulaC11H16ClF2NO3
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC Name2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@H](N)CC(F)F)c(OC)c1.Cl
InChIInChI=1S/C11H15F2NO3.ClH/c1-16-6-3-8(15)11(9(4-6)17-2)7(14)5-10(12)13;/h3-4,7,10,15H,5,14H2,1-2H3;1H/t7-;/m1./s1
InChIKeyUKBHPOBHWYBZLI-OGFXRTJISA-N
XLogP2.49
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171312905
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride (CID 171313729) is 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c([C@H](N)CC(F)F)c(OC)c1.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is UKBHPOBHWYBZLI-OGFXRTJISA-N. The full InChI is InChI=1S/C11H15F2NO3.ClH/c1-16-6-3-8(15)11(9(4-6)17-2)7(14)5-10(12)13;/h3-4,7,10,15H,5,14H2,1-2H3;1H/t7-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride?
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 283.70 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171313729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).