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

C10H14ClF2NO3 — CID 171242035

IUPAC2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)C(F)F)c(OC)c1.Cl
InChIInChI=1S/C10H13F2NO3.ClH/c1-15-5-3-6(14)8(7(4-5)16-2)9(13)10(11)12;/h3-4,9-10,14H,13H2,1-2H3;1H/t9-;/m1./s1
InChIKeyOCMGTCIQVZNKHW-SBSPUUFOSA-N
MW269.68 g/mol
LogP2.10
Rot. Bonds4

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

2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171242035) has the molecular formula C10H14ClF2NO3 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171242035
Molecular FormulaC10H14ClF2NO3
Molecular Weight269.68 g/mol
Exact Mass269.06
IUPAC Name2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)C(F)F)c(OC)c1.Cl
InChIInChI=1S/C10H13F2NO3.ClH/c1-15-5-3-6(14)8(7(4-5)16-2)9(13)10(11)12;/h3-4,9-10,14H,13H2,1-2H3;1H/t9-;/m1./s1
InChIKeyOCMGTCIQVZNKHW-SBSPUUFOSA-N
XLogP2.10
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.10
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

2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263091
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
CID 171312435
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride (CID 171242035) is 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c([C@@H](N)C(F)F)c(OC)c1.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is OCMGTCIQVZNKHW-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H13F2NO3.ClH/c1-15-5-3-6(14)8(7(4-5)16-2)9(13)10(11)12;/h3-4,9-10,14H,13H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride?
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 269.68 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171242035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).