(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol

C11H16FNO — CID 130683149

IUPAC(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(C)cc1F
InChIInChI=1S/C11H16FNO/c1-3-10(14)11(13)8-5-4-7(2)6-9(8)12/h4-6,10-11,14H,3,13H2,1-2H3/t10-,11+/m1/s1
InChIKeyFIAKIUPRGKBUPQ-MNOVXSKESA-N
MW197.25 g/mol
LogP1.90
Rot. Bonds3

About (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol

(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol (PubChem CID 130683149) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
PubChem CID130683149
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(C)cc1F
InChIInChI=1S/C11H16FNO/c1-3-10(14)11(13)8-5-4-7(2)6-9(8)12/h4-6,10-11,14H,3,13H2,1-2H3/t10-,11+/m1/s1
InChIKeyFIAKIUPRGKBUPQ-MNOVXSKESA-N
XLogP1.90
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol
CID 131568050
(1R,2S)-1-amino-1-(2-fluorophenyl)butan-2-ol;hydrochloride
CID 171160706
(2-fluoro-4-methylphenyl)methanediol
CID 129136979
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
3-ethyl-1-(2-fluoro-4-methylphenyl)pentan-1-amine
CID 105028201
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol
CID 131038068
1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
CID 165138554
1-(2-fluoro-4-methylphenyl)pentan-1-ol
CID 115783255

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol (CID 130683149) is (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol is CC[C@@H](O)[C@@H](N)c1ccc(C)cc1F.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol?
The InChIKey is FIAKIUPRGKBUPQ-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16FNO/c1-3-10(14)11(13)8-5-4-7(2)6-9(8)12/h4-6,10-11,14H,3,13H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol?
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol has a molecular weight of 197.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol is sourced from PubChem (CID 130683149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).