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

C12H14F3N3O — CID 25016276

IUPAC(4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCN(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3N3O/c1-18(6-9-7-19-11(16)17-9)10-4-2-8(3-5-10)12(13,14)15/h2-5,9H,6-7H2,1H3,(H2,16,17)/t9-/m0/s1
InChIKeyVXKCNEOVAVAZCH-VIFPVBQESA-N
MW273.26 g/mol
LogP1.86
Rot. Bonds3

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

(4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 25016276) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID25016276
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCN(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3N3O/c1-18(6-9-7-19-11(16)17-9)10-4-2-8(3-5-10)12(13,14)15/h2-5,9H,6-7H2,1H3,(H2,16,17)/t9-/m0/s1
InChIKeyVXKCNEOVAVAZCH-VIFPVBQESA-N
XLogP1.86
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 25016276) is (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is CN(C[C@H]1COC(N)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is VXKCNEOVAVAZCH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-18(6-9-7-19-11(16)17-9)10-4-2-8(3-5-10)12(13,14)15/h2-5,9H,6-7H2,1H3,(H2,16,17)/t9-/m0/s1.
What are the key properties of (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 273.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 25016276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).