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

C13H14F3N3O — CID 106369923

IUPAC1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCc1nc(CNc2ccc(C(F)(F)F)cc2N)oc1C
InChIInChI=1S/C13H14F3N3O/c1-7-8(2)20-12(19-7)6-18-11-4-3-9(5-10(11)17)13(14,15)16/h3-5,18H,6,17H2,1-2H3
InChIKeyIVNIXKZANYRNJI-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.50
Rot. Bonds3

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

1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 106369923) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID106369923
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCc1nc(CNc2ccc(C(F)(F)F)cc2N)oc1C
InChIInChI=1S/C13H14F3N3O/c1-7-8(2)20-12(19-7)6-18-11-4-3-9(5-10(11)17)13(14,15)16/h3-5,18H,6,17H2,1-2H3
InChIKeyIVNIXKZANYRNJI-UHFFFAOYSA-N
XLogP3.50
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.50
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

3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-N-methylbenzamide
CID 106369913
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 106369939
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
CID 106369950
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methylaniline
CID 54882236
3,6-dichloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridazin-4-amine
CID 106374028
4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142987
1-N-[(6-methoxy-3-pyridinyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62990420
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoroaniline
CID 54882181
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
CID 113252858
3-[2-amino-4-(trifluoromethyl)anilino]-2-methylpropane-1,2-diol
CID 66169467
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62537577

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 106369923) is 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is Cc1nc(CNc2ccc(C(F)(F)F)cc2N)oc1C.
What is the InChIKey of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is IVNIXKZANYRNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-7-8(2)20-12(19-7)6-18-11-4-3-9(5-10(11)17)13(14,15)16/h3-5,18H,6,17H2,1-2H3.
What are the key properties of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 285.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 106369923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).