(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol

C13H17ClFNO2 — CID 97328969

IUPAC(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol
SMILESO[C@H](CNC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c14-11-2-1-9(7-12(11)15)13(17)8-16-10-3-5-18-6-4-10/h1-2,7,10,13,16-17H,3-6,8H2/t13-/m1/s1
InChIKeyXSIXULHBXAWOJP-CYBMUJFWSA-N
MW273.73 g/mol
LogP2.28
Rot. Bonds4

About (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol

(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol (PubChem CID 97328969) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol
PubChem CID97328969
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol
SMILESO[C@H](CNC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c14-11-2-1-9(7-12(11)15)13(17)8-16-10-3-5-18-6-4-10/h1-2,7,10,13,16-17H,3-6,8H2/t13-/m1/s1
InChIKeyXSIXULHBXAWOJP-CYBMUJFWSA-N
XLogP2.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-(cyclopentylamino)-1-(3,4-dichlorophenyl)ethanol
CID 94591374
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
1-(3,4-difluorophenyl)-2-[(2-methyloxan-4-yl)amino]ethanol
CID 103910298
N-[2-(4-chloro-3-fluorophenoxy)ethyl]oxan-4-amine
CID 82727303
2-(cyclopropylamino)-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82315318
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
1-(4-chlorophenyl)-2-(cycloheptylamino)ethanol
CID 60724687
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161657
1-(3,4-difluorophenyl)-2-[1-(oxan-4-yl)ethylamino]ethanol
CID 103776795
3-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 146134070
(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 86696659

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol?
The IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol (CID 97328969) is (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol.
What is the SMILES notation for (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol?
The canonical SMILES for (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol is O[C@H](CNC1CCOCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol?
The InChIKey is XSIXULHBXAWOJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c14-11-2-1-9(7-12(11)15)13(17)8-16-10-3-5-18-6-4-10/h1-2,7,10,13,16-17H,3-6,8H2/t13-/m1/s1.
What are the key properties of (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol?
(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol has a molecular weight of 273.73 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol is sourced from PubChem (CID 97328969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).