(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride

C11H16Cl2FNO2 — CID 171265564

IUPAC(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
SMILESCCOc1c(F)cc([C@@H](N)[C@H](C)O)cc1Cl.Cl
InChIInChI=1S/C11H15ClFNO2.ClH/c1-3-16-11-8(12)4-7(5-9(11)13)10(14)6(2)15;/h4-6,10,15H,3,14H2,1-2H3;1H/t6-,10-;/m0./s1
InChIKeyJBAUGWICTFPZSJ-XIWGLMHNSA-N
MW284.16 g/mol
LogP2.68
Rot. Bonds4

About (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride (PubChem CID 171265564) has the molecular formula C11H16Cl2FNO2 and a molecular weight of 284.16 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
PubChem CID171265564
Molecular FormulaC11H16Cl2FNO2
Molecular Weight284.16 g/mol
Exact Mass283.05
IUPAC Name(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
SMILESCCOc1c(F)cc([C@@H](N)[C@H](C)O)cc1Cl.Cl
InChIInChI=1S/C11H15ClFNO2.ClH/c1-3-16-11-8(12)4-7(5-9(11)13)10(14)6(2)15;/h4-6,10,15H,3,14H2,1-2H3;1H/t6-,10-;/m0./s1
InChIKeyJBAUGWICTFPZSJ-XIWGLMHNSA-N
XLogP2.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
CID 171271259
(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
CID 171313975
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311983
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582
methyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251325
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
CID 171251326

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride (CID 171265564) is (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride is CCOc1c(F)cc([C@@H](N)[C@H](C)O)cc1Cl.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride?
The InChIKey is JBAUGWICTFPZSJ-XIWGLMHNSA-N. The full InChI is InChI=1S/C11H15ClFNO2.ClH/c1-3-16-11-8(12)4-7(5-9(11)13)10(14)6(2)15;/h4-6,10,15H,3,14H2,1-2H3;1H/t6-,10-;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride has a molecular weight of 284.16 g/mol, XLogP of 2.68, 4 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-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride is sourced from PubChem (CID 171265564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).