(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol

C12H18FNO — CID 131455693

IUPAC(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(F)c([C@@H](N)[C@@H](O)C(C)C)c1
InChIInChI=1S/C12H18FNO/c1-7(2)12(15)11(14)9-6-8(3)4-5-10(9)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m1/s1
InChIKeyAMCWPIROKIUREC-NEPJUHHUSA-N
MW211.28 g/mol
LogP2.15
Rot. Bonds3

About (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol

(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol (PubChem CID 131455693) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
PubChem CID131455693
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(F)c([C@@H](N)[C@@H](O)C(C)C)c1
InChIInChI=1S/C12H18FNO/c1-7(2)12(15)11(14)9-6-8(3)4-5-10(9)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m1/s1
InChIKeyAMCWPIROKIUREC-NEPJUHHUSA-N
XLogP2.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171266075
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1R)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072341
(1S)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072344
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
CID 131423163
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171204039
(2-fluoro-5-methylphenyl)-(4-propan-2-ylphenyl)methanamine
CID 62514124
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
CID 171266739
(1S,2R)-1-amino-1-(5-fluoro-2-methylphenyl)-3-methylbutan-2-ol
CID 171267952
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol (CID 131455693) is (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol is Cc1ccc(F)c([C@@H](N)[C@@H](O)C(C)C)c1.
What is the InChIKey of (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol?
The InChIKey is AMCWPIROKIUREC-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18FNO/c1-7(2)12(15)11(14)9-6-8(3)4-5-10(9)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol has a molecular weight of 211.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 131455693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).