4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine

C13H14F3N3O — CID 106369393

IUPAC4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCc1cnc(CNc2ccc(N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H14F3N3O/c1-2-9-6-19-12(20-9)7-18-8-3-4-11(17)10(5-8)13(14,15)16/h3-6,18H,2,7,17H2,1H3
InChIKeyXMHQEAXXXKNYQU-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.45
Rot. Bonds4

About 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 106369393) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID106369393
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCc1cnc(CNc2ccc(N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H14F3N3O/c1-2-9-6-19-12(20-9)7-18-8-3-4-11(17)10(5-8)13(14,15)16/h3-6,18H,2,7,17H2,1H3
InChIKeyXMHQEAXXXKNYQU-UHFFFAOYSA-N
XLogP3.45
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-methylaniline
CID 72107248
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-fluoro-N-methylaniline
CID 52877914
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl-methylamino]-N-(3,5-difluorophenyl)acetamide
CID 53579650
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-phenylcyclopropan-1-amine
CID 53588214
1-[4-[(5-Tert-butyl-1,3-oxazol-2-yl)methylamino]phenyl]pyrrolidin-2-one
CID 71979901
(1S)-1-(3-fluoro-4-methylphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 97334742
N-[3-[(1S)-1-[(5-methyl-1,3-oxazol-2-yl)methylamino]ethyl]phenyl]benzamide
CID 97794140
4-isocyano-N-[(5-isocyano-1,3-oxazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 57771093
4-isocyano-N-(1,3-oxazol-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 57771157
4-isocyano-N-(1,3-oxazol-5-ylmethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 57771189
[2-[[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazol-5-yl]methanol
CID 57771310
5-[[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 57771315

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 106369393) is 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine is CCc1cnc(CNc2ccc(N)c(C(F)(F)F)c2)o1.
What is the InChIKey of 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is XMHQEAXXXKNYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-2-9-6-19-12(20-9)7-18-8-3-4-11(17)10(5-8)13(14,15)16/h3-6,18H,2,7,17H2,1H3.
What are the key properties of 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 285.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 106369393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).