(4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

C13H16F3N3O — CID 25016277

IUPAC(4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O/c1-2-19(7-10-8-20-12(17)18-10)11-5-3-9(4-6-11)13(14,15)16/h3-6,10H,2,7-8H2,1H3,(H2,17,18)/t10-/m0/s1
InChIKeySJRBIXXDONCNGN-JTQLQIEISA-N
MW287.29 g/mol
LogP2.25
Rot. Bonds4

About (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 25016277) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID25016277
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name(4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O/c1-2-19(7-10-8-20-12(17)18-10)11-5-3-9(4-6-11)13(14,15)16/h3-6,10H,2,7-8H2,1H3,(H2,17,18)/t10-/m0/s1
InChIKeySJRBIXXDONCNGN-JTQLQIEISA-N
XLogP2.25
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 25016277) is (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is CCN(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is SJRBIXXDONCNGN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-2-19(7-10-8-20-12(17)18-10)11-5-3-9(4-6-11)13(14,15)16/h3-6,10H,2,7-8H2,1H3,(H2,17,18)/t10-/m0/s1.
What are the key properties of (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 287.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[N-ethyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 25016277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).