(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride

C13H21ClFNO2 — CID 171262534

IUPAC(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCOc1ccc(F)cc1[C@@H](N)[C@@H](O)C(C)(C)C.Cl
InChIInChI=1S/C13H20FNO2.ClH/c1-13(2,3)12(16)11(15)9-7-8(14)5-6-10(9)17-4;/h5-7,11-12,16H,15H2,1-4H3;1H/t11-,12-;/m1./s1
InChIKeyDJTCXKGFXTZYMR-MNMPKAIFSA-N
MW277.77 g/mol
LogP2.66
Rot. Bonds3

About (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171262534) has the molecular formula C13H21ClFNO2 and a molecular weight of 277.77 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171262534
Molecular FormulaC13H21ClFNO2
Molecular Weight277.77 g/mol
Exact Mass277.12
IUPAC Name(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCOc1ccc(F)cc1[C@@H](N)[C@@H](O)C(C)(C)C.Cl
InChIInChI=1S/C13H20FNO2.ClH/c1-13(2,3)12(16)11(15)9-7-8(14)5-6-10(9)17-4;/h5-7,11-12,16H,15H2,1-4H3;1H/t11-,12-;/m1./s1
InChIKeyDJTCXKGFXTZYMR-MNMPKAIFSA-N
XLogP2.66
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162385
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 96620692
(1S)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 131150420
(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241429
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171162228
(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171268211
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)pentan-2-ol;hydrochloride
CID 171262540
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171261410
(1R,2S)-2-amino-1-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 171268203

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride (CID 171262534) is (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride is COc1ccc(F)cc1[C@@H](N)[C@@H](O)C(C)(C)C.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is DJTCXKGFXTZYMR-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H20FNO2.ClH/c1-13(2,3)12(16)11(15)9-7-8(14)5-6-10(9)17-4;/h5-7,11-12,16H,15H2,1-4H3;1H/t11-,12-;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride has a molecular weight of 277.77 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171262534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).