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

C11H13Cl2F4NO2 — CID 171271254

IUPAC(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
SMILESCCOc1c(F)cc([C@H](N)[C@H](O)C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C11H12ClF4NO2.ClH/c1-2-19-9-6(12)3-5(4-7(9)13)8(17)10(18)11(14,15)16;/h3-4,8,10,18H,2,17H2,1H3;1H/t8-,10-;/m0./s1
InChIKeyPZGVIKXETBTUEV-GNAZCLTHSA-N
MW338.13 g/mol
LogP3.22
Rot. Bonds4

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

(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride (PubChem CID 171271254) has the molecular formula C11H13Cl2F4NO2 and a molecular weight of 338.13 g/mol. Its IUPAC name is (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
PubChem CID171271254
Molecular FormulaC11H13Cl2F4NO2
Molecular Weight338.13 g/mol
Exact Mass337.03
IUPAC Name(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
SMILESCCOc1c(F)cc([C@H](N)[C@H](O)C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C11H12ClF4NO2.ClH/c1-2-19-9-6(12)3-5(4-7(9)13)8(17)10(18)11(14,15)16;/h3-4,8,10,18H,2,17H2,1H3;1H/t8-,10-;/m0./s1
InChIKeyPZGVIKXETBTUEV-GNAZCLTHSA-N
XLogP3.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride with MolForge

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Related Compounds

(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
(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,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
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
CID 171251326
methyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251325
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride?
The IUPAC name of (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride (CID 171271254) is (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride.
What is the SMILES notation for (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride?
The canonical SMILES for (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride is CCOc1c(F)cc([C@H](N)[C@H](O)C(F)(F)F)cc1Cl.Cl.
What is the InChIKey of (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride?
The InChIKey is PZGVIKXETBTUEV-GNAZCLTHSA-N. The full InChI is InChI=1S/C11H12ClF4NO2.ClH/c1-2-19-9-6(12)3-5(4-7(9)13)8(17)10(18)11(14,15)16;/h3-4,8,10,18H,2,17H2,1H3;1H/t8-,10-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride?
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride has a molecular weight of 338.13 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 171271254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).