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

C11H16FNO2 — CID 171266739

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(O)cc1F
InChIInChI=1S/C11H16FNO2/c1-6(2)11(15)10(13)8-4-3-7(14)5-9(8)12/h3-6,10-11,14-15H,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyYHKKWSUQPNUCEW-WDEREUQCSA-N
MW213.25 g/mol
LogP1.55
Rot. Bonds3

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

4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol (PubChem CID 171266739) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
PubChem CID171266739
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(O)cc1F
InChIInChI=1S/C11H16FNO2/c1-6(2)11(15)10(13)8-4-3-7(14)5-9(8)12/h3-6,10-11,14-15H,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyYHKKWSUQPNUCEW-WDEREUQCSA-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

4-(1-amino-2-methylpropyl)-3-fluorophenol
CID 55282884
4-[(1R,2S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 55270468
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
CID 171266743
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride
CID 171160934
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
CID 171261323
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
2-amino-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-ol
CID 84684485
(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
CID 131455693
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
4-(1-amino-2-hydroxyethyl)-3-fluorophenol
CID 55282976
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol (CID 171266739) is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol is CC(C)[C@@H](O)[C@@H](N)c1ccc(O)cc1F.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol?
The InChIKey is YHKKWSUQPNUCEW-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-6(2)11(15)10(13)8-4-3-7(14)5-9(8)12/h3-6,10-11,14-15H,13H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol?
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-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,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol is sourced from PubChem (CID 171266739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).