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

C13H20FNO — CID 171267756

IUPAC(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
SMILESCc1c(F)cccc1[C@H](N)[C@H](O)C(C)(C)C
InChIInChI=1S/C13H20FNO/c1-8-9(6-5-7-10(8)14)11(15)12(16)13(2,3)4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyWBNOUENLCOFMSX-RYUDHWBXSA-N
MW225.31 g/mol
LogP2.54
Rot. Bonds2

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

(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol (PubChem CID 171267756) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
PubChem CID171267756
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
SMILESCc1c(F)cccc1[C@H](N)[C@H](O)C(C)(C)C
InChIInChI=1S/C13H20FNO/c1-8-9(6-5-7-10(8)14)11(15)12(16)13(2,3)4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyWBNOUENLCOFMSX-RYUDHWBXSA-N
XLogP2.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-amino-1,1,1-trifluoro-3-(3-fluoro-2-methylphenyl)propan-2-ol;hydrochloride
CID 171267758
(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 55253692
(1S)-2,2-difluoro-1-(3-fluoro-2-methylphenyl)ethanamine
CID 130700725
(1R,2S)-2-amino-1-cyclopropyl-2-(3-fluoro-2-methylphenyl)ethanol;hydrochloride
CID 171267747
2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethanamine;hydrochloride
CID 166403152
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 131299540
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol
CID 171161596
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
(1R)-3,3-difluoro-1-(3-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171313633
(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171160420
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889
1-(2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457269

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol (CID 171267756) is (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol is Cc1c(F)cccc1[C@H](N)[C@H](O)C(C)(C)C.
What is the InChIKey of (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is WBNOUENLCOFMSX-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20FNO/c1-8-9(6-5-7-10(8)14)11(15)12(16)13(2,3)4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol?
(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol has a molecular weight of 225.31 g/mol, XLogP of 2.54, 2 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-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171267756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).