1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride

C13H14ClF2NO2 — CID 171250513

IUPAC1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride
SMILESCl.N[C@@H](c1c(O)ccc2ccccc12)C(F)(F)CO
InChIInChI=1S/C13H13F2NO2.ClH/c14-13(15,7-17)12(16)11-9-4-2-1-3-8(9)5-6-10(11)18;/h1-6,12,17-18H,7,16H2;1H/t12-;/m0./s1
InChIKeyUPJABTRNCQNLHG-YDALLXLXSA-N
MW289.71 g/mol
LogP2.59
Rot. Bonds3

About 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride

1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride (PubChem CID 171250513) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride
PubChem CID171250513
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride
SMILESCl.N[C@@H](c1c(O)ccc2ccccc12)C(F)(F)CO
InChIInChI=1S/C13H13F2NO2.ClH/c14-13(15,7-17)12(16)11-9-4-2-1-3-8(9)5-6-10(11)18;/h1-6,12,17-18H,7,16H2;1H/t12-;/m0./s1
InChIKeyUPJABTRNCQNLHG-YDALLXLXSA-N
XLogP2.59
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride
CID 171243784
1-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol
CID 171243783
1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol
CID 171250512
(3R)-3-amino-2,2-difluoro-3-(2-methoxynaphthalen-1-yl)propan-1-ol
CID 171243959
1-[(1R)-1-amino-3,3,3-trifluoropropyl]naphthalen-2-ol;hydrochloride
CID 171212454
1-(1-amino-2-hydroxyethyl)naphthalen-2-ol
CID 77129792
1-(1-amino-3-hydroxypropyl)naphthalen-2-ol;hydrochloride
CID 170874425
1-[(1R)-1,2-diaminoethyl]naphthalen-2-ol;hydrochloride
CID 171232039
1-[(1R,2S)-1-amino-2-hydroxypropyl]naphthalen-2-ol;hydrochloride
CID 171264640
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
CID 171243772
(3R)-3-amino-3-(2,6-difluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241028
1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride?
The IUPAC name of 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride (CID 171250513) is 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride?
The canonical SMILES for 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride is Cl.N[C@@H](c1c(O)ccc2ccccc12)C(F)(F)CO.
What is the InChIKey of 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride?
The InChIKey is UPJABTRNCQNLHG-YDALLXLXSA-N. The full InChI is InChI=1S/C13H13F2NO2.ClH/c14-13(15,7-17)12(16)11-9-4-2-1-3-8(9)5-6-10(11)18;/h1-6,12,17-18H,7,16H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride?
1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride has a molecular weight of 289.71 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 171250513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).