2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride

C11H17ClFNO2 — CID 171239147

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(F)ccc1O.Cl
InChIInChI=1S/C11H16FNO2.ClH/c1-11(2,6-14)10(13)8-5-7(12)3-4-9(8)15;/h3-5,10,14-15H,6,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyVHCORZMQMCKSHR-HNCPQSOCSA-N
MW249.71 g/mol
LogP1.97
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride (PubChem CID 171239147) has the molecular formula C11H17ClFNO2 and a molecular weight of 249.71 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
PubChem CID171239147
Molecular FormulaC11H17ClFNO2
Molecular Weight249.71 g/mol
Exact Mass249.09
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(F)ccc1O.Cl
InChIInChI=1S/C11H16FNO2.ClH/c1-11(2,6-14)10(13)8-5-7(12)3-4-9(8)15;/h3-5,10,14-15H,6,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyVHCORZMQMCKSHR-HNCPQSOCSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 51.97
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

(3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131321140
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254104
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255605
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171258949
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
CID 131258756
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride
CID 171311406
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride
CID 171246317
4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol
CID 131542060
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride (CID 171239147) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride is CC(C)(CO)[C@H](N)c1cc(F)ccc1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride?
The InChIKey is VHCORZMQMCKSHR-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H16FNO2.ClH/c1-11(2,6-14)10(13)8-5-7(12)3-4-9(8)15;/h3-5,10,14-15H,6,13H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride has a molecular weight of 249.71 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride is sourced from PubChem (CID 171239147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).