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

C13H14F4N2O2 — CID 24967910

IUPAC(4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(OC(F)(F)C(F)F)c2)CO1
InChIInChI=1S/C13H14F4N2O2/c14-11(15)13(16,17)21-10-3-1-2-8(6-10)4-5-9-7-20-12(18)19-9/h1-3,6,9,11H,4-5,7H2,(H2,18,19)/t9-/m0/s1
InChIKeyWSRYMOMUCKVRHO-VIFPVBQESA-N
MW306.26 g/mol
LogP2.57
Rot. Bonds6

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

(4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24967910) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24967910
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name(4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(OC(F)(F)C(F)F)c2)CO1
InChIInChI=1S/C13H14F4N2O2/c14-11(15)13(16,17)21-10-3-1-2-8(6-10)4-5-9-7-20-12(18)19-9/h1-3,6,9,11H,4-5,7H2,(H2,18,19)/t9-/m0/s1
InChIKeyWSRYMOMUCKVRHO-VIFPVBQESA-N
XLogP2.57
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24967910) is (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2cccc(OC(F)(F)C(F)F)c2)CO1.
What is the InChIKey of (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is WSRYMOMUCKVRHO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F4N2O2/c14-11(15)13(16,17)21-10-3-1-2-8(6-10)4-5-9-7-20-12(18)19-9/h1-3,6,9,11H,4-5,7H2,(H2,18,19)/t9-/m0/s1.
What are the key properties of (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 306.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24967910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).