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

C11H12F2N2O2 — CID 45102448

IUPAC(4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCOc2cc(F)cc(F)c2)CO1
InChIInChI=1S/C11H12F2N2O2/c12-7-3-8(13)5-10(4-7)16-2-1-9-6-17-11(14)15-9/h3-5,9H,1-2,6H2,(H2,14,15)/t9-/m0/s1
InChIKeyFYGATFDSMHGWMT-VIFPVBQESA-N
MW242.22 g/mol
LogP1.45
Rot. Bonds4

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

(4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45102448) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45102448
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name(4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCOc2cc(F)cc(F)c2)CO1
InChIInChI=1S/C11H12F2N2O2/c12-7-3-8(13)5-10(4-7)16-2-1-9-6-17-11(14)15-9/h3-5,9H,1-2,6H2,(H2,14,15)/t9-/m0/s1
InChIKeyFYGATFDSMHGWMT-VIFPVBQESA-N
XLogP1.45
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45102448) is (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCOc2cc(F)cc(F)c2)CO1.
What is the InChIKey of (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is FYGATFDSMHGWMT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-7-3-8(13)5-10(4-7)16-2-1-9-6-17-11(14)15-9/h3-5,9H,1-2,6H2,(H2,14,15)/t9-/m0/s1.
What are the key properties of (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 242.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(3,5-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45102448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).