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

C14H21ClFNO2 — CID 171271259

IUPAC(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(F)c(OCC)c(Cl)c1
InChIInChI=1S/C14H21ClFNO2/c1-3-5-6-12(18)13(17)9-7-10(15)14(19-4-2)11(16)8-9/h7-8,12-13,18H,3-6,17H2,1-2H3/t12-,13+/m1/s1
InChIKeyBEYJQNIRYFILBT-OLZOCXBDSA-N
MW289.78 g/mol
LogP3.43
Rot. Bonds7

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

(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol (PubChem CID 171271259) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
PubChem CID171271259
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC Name(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(F)c(OCC)c(Cl)c1
InChIInChI=1S/C14H21ClFNO2/c1-3-5-6-12(18)13(17)9-7-10(15)14(19-4-2)11(16)8-9/h7-8,12-13,18H,3-6,17H2,1-2H3/t12-,13+/m1/s1
InChIKeyBEYJQNIRYFILBT-OLZOCXBDSA-N
XLogP3.43
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
(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
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
(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
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol (CID 171271259) is (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol is CCCC[C@@H](O)[C@@H](N)c1cc(F)c(OCC)c(Cl)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol?
The InChIKey is BEYJQNIRYFILBT-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21ClFNO2/c1-3-5-6-12(18)13(17)9-7-10(15)14(19-4-2)11(16)8-9/h7-8,12-13,18H,3-6,17H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol?
(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol has a molecular weight of 289.78 g/mol, XLogP of 3.43, 7 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-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol is sourced from PubChem (CID 171271259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).