(2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol

C11H15ClFNO — CID 59015801

IUPAC(2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)N[C@H](CO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO/c1-7(2)14-11(6-15)8-3-4-10(13)9(12)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m1/s1
InChIKeyIXOJAARJPUSLBJ-LLVKDONJSA-N
MW231.70 g/mol
LogP2.51
Rot. Bonds4

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

(2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol (PubChem CID 59015801) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol
PubChem CID59015801
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name(2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)N[C@H](CO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO/c1-7(2)14-11(6-15)8-3-4-10(13)9(12)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m1/s1
InChIKeyIXOJAARJPUSLBJ-LLVKDONJSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol (CID 59015801) is (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol is CC(C)N[C@H](CO)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol?
The InChIKey is IXOJAARJPUSLBJ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-7(2)14-11(6-15)8-3-4-10(13)9(12)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol?
(2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol has a molecular weight of 231.70 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 59015801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).