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

C12H19ClFNO2 — CID 171268318

IUPAC(1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCOc1cccc([C@H](N)[C@H](O)C(C)C)c1F.Cl
InChIInChI=1S/C12H18FNO2.ClH/c1-7(2)12(15)11(14)8-5-4-6-9(16-3)10(8)13;/h4-7,11-12,15H,14H2,1-3H3;1H/t11-,12+;/m0./s1
InChIKeyAKCNTNXHFRNCEP-ZVWHLABXSA-N
MW263.74 g/mol
LogP2.27
Rot. Bonds4

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

(1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride (PubChem CID 171268318) has the molecular formula C12H19ClFNO2 and a molecular weight of 263.74 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride
PubChem CID171268318
Molecular FormulaC12H19ClFNO2
Molecular Weight263.74 g/mol
Exact Mass263.11
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCOc1cccc([C@H](N)[C@H](O)C(C)C)c1F.Cl
InChIInChI=1S/C12H18FNO2.ClH/c1-7(2)12(15)11(14)8-5-4-6-9(16-3)10(8)13;/h4-7,11-12,15H,14H2,1-3H3;1H/t11-,12+;/m0./s1
InChIKeyAKCNTNXHFRNCEP-ZVWHLABXSA-N
XLogP2.27
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.74
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol;hydrochloride
CID 171262633
(1S,2S)-1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 55271368
1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 55273473
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171162154
2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanol
CID 112575477
1-amino-1-(2-methoxyphenyl)propan-2-ol;hydrochloride
CID 162343351
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171261396
(1R,2S)-2-amino-1-cyclohexyl-2-(2-fluoro-3-methoxyphenyl)ethanol
CID 171268315
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
(2-fluoro-3-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 82808424
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-3-methoxyphenyl)propan-1-ol;hydrochloride
CID 171248235
1-(2-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride (CID 171268318) is (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride is COc1cccc([C@H](N)[C@H](O)C(C)C)c1F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride?
The InChIKey is AKCNTNXHFRNCEP-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H18FNO2.ClH/c1-7(2)12(15)11(14)8-5-4-6-9(16-3)10(8)13;/h4-7,11-12,15H,14H2,1-3H3;1H/t11-,12+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride has a molecular weight of 263.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171268318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).