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

C11H16FNO2 — CID 131542060

IUPAC4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol
SMILESCC(C)(CO)[C@@H](N)c1ccc(O)c(F)c1
InChIInChI=1S/C11H16FNO2/c1-11(2,6-14)10(13)7-3-4-9(15)8(12)5-7/h3-5,10,14-15H,6,13H2,1-2H3/t10-/m0/s1
InChIKeyHYQQUFGQRXUATC-JTQLQIEISA-N
MW213.25 g/mol
LogP1.55
Rot. Bonds3

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

4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol (PubChem CID 131542060) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol
PubChem CID131542060
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol
SMILESCC(C)(CO)[C@@H](N)c1ccc(O)c(F)c1
InChIInChI=1S/C11H16FNO2/c1-11(2,6-14)10(13)7-3-4-9(15)8(12)5-7/h3-5,10,14-15H,6,13H2,1-2H3/t10-/m0/s1
InChIKeyHYQQUFGQRXUATC-JTQLQIEISA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-chlorophenol
CID 131387812
4-(1-amino-2-hydroxyethyl)-2-fluorophenol
CID 55282986
(3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247249
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenol;hydrochloride
CID 171240681
(3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248300
(3R)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241582
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248708
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol
CID 171257728
(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131397934
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171242218

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol?
The IUPAC name of 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol (CID 131542060) is 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol.
What is the SMILES notation for 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol?
The canonical SMILES for 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol is CC(C)(CO)[C@@H](N)c1ccc(O)c(F)c1.
What is the InChIKey of 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol?
The InChIKey is HYQQUFGQRXUATC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16FNO2/c1-11(2,6-14)10(13)7-3-4-9(15)8(12)5-7/h3-5,10,14-15H,6,13H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol?
4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol has a molecular weight of 213.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol is sourced from PubChem (CID 131542060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).