2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride

C12H19ClF2N2O — CID 171238756

IUPAC2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)C(F)F)c(O)c1.Cl
InChIInChI=1S/C12H18F2N2O.ClH/c1-3-16(4-2)8-5-6-9(10(17)7-8)11(15)12(13)14;/h5-7,11-12,17H,3-4,15H2,1-2H3;1H/t11-;/m1./s1
InChIKeyIINZKUAZFNDTSO-RFVHGSKJSA-N
MW280.75 g/mol
LogP2.93
Rot. Bonds5

About 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride

2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride (PubChem CID 171238756) has the molecular formula C12H19ClF2N2O and a molecular weight of 280.75 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
PubChem CID171238756
Molecular FormulaC12H19ClF2N2O
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Name2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)C(F)F)c(O)c1.Cl
InChIInChI=1S/C12H18F2N2O.ClH/c1-3-16(4-2)8-5-6-9(10(17)7-8)11(15)12(13)14;/h5-7,11-12,17H,3-4,15H2,1-2H3;1H/t11-;/m1./s1
InChIKeyIINZKUAZFNDTSO-RFVHGSKJSA-N
XLogP2.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
CID 171266478
2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
CID 171217392
2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
CID 171217383
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-5-(diethylamino)phenol
CID 171266479
2-[(R)-amino(cyclopentyl)methyl]-5-(diethylamino)phenol;hydrochloride
CID 171197889
2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride
CID 171217400
2-[(1S)-1-amino-2-cyclopropylethyl]-5-(diethylamino)phenol
CID 171217385
ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
CID 171245470
3-[4-(diethylamino)-2-hydroxyphenyl]-2,3-dihydroxypropanamide
CID 171869443
ethyl 2-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxyacetate
CID 15446383
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride
CID 171245477
2-(1-aminoethyl)-5-[3-(diethylamino)propyl-ethylamino]phenol
CID 102994161

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride (CID 171238756) is 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride is CCN(CC)c1ccc([C@@H](N)C(F)F)c(O)c1.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride?
The InChIKey is IINZKUAZFNDTSO-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18F2N2O.ClH/c1-3-16(4-2)8-5-6-9(10(17)7-8)11(15)12(13)14;/h5-7,11-12,17H,3-4,15H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride?
2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride has a molecular weight of 280.75 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride is sourced from PubChem (CID 171238756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).