(4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C11H12ClFN2O2 — CID 45102304

IUPAC(4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCOc2ccc(F)c(Cl)c2)CO1
InChIInChI=1S/C11H12ClFN2O2/c12-9-5-8(1-2-10(9)13)16-4-3-7-6-17-11(14)15-7/h1-2,5,7H,3-4,6H2,(H2,14,15)/t7-/m0/s1
InChIKeyQSUKQONJUBLPNI-ZETCQYMHSA-N
MW258.68 g/mol
LogP1.96
Rot. Bonds4

About (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45102304) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45102304
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Name(4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCOc2ccc(F)c(Cl)c2)CO1
InChIInChI=1S/C11H12ClFN2O2/c12-9-5-8(1-2-10(9)13)16-4-3-7-6-17-11(14)15-7/h1-2,5,7H,3-4,6H2,(H2,14,15)/t7-/m0/s1
InChIKeyQSUKQONJUBLPNI-ZETCQYMHSA-N
XLogP1.96
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45102304) is (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCOc2ccc(F)c(Cl)c2)CO1.
What is the InChIKey of (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is QSUKQONJUBLPNI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c12-9-5-8(1-2-10(9)13)16-4-3-7-6-17-11(14)15-7/h1-2,5,7H,3-4,6H2,(H2,14,15)/t7-/m0/s1.
What are the key properties of (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 258.68 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(3-chloro-4-fluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45102304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).