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

C12H14F2N2O2 — CID 45100721

IUPAC(4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O2/c1-7(4-9-6-17-12(15)16-9)18-11-3-2-8(13)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H2,15,16)/t7-,9-/m0/s1
InChIKeyVSDCZMQKMPLDNP-CBAPKCEASA-N
MW256.25 g/mol
LogP1.84
Rot. Bonds4

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

(4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45100721) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45100721
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name(4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O2/c1-7(4-9-6-17-12(15)16-9)18-11-3-2-8(13)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H2,15,16)/t7-,9-/m0/s1
InChIKeyVSDCZMQKMPLDNP-CBAPKCEASA-N
XLogP1.84
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45100721) is (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine is C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1F.
What is the InChIKey of (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is VSDCZMQKMPLDNP-CBAPKCEASA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-7(4-9-6-17-12(15)16-9)18-11-3-2-8(13)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H2,15,16)/t7-,9-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 256.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-(2,4-difluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45100721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).