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

C13H14F3N3O — CID 106369394

IUPAC1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCCc1cnc(CNc2ccc(C(F)(F)F)cc2N)o1
InChIInChI=1S/C13H14F3N3O/c1-2-9-6-19-12(20-9)7-18-11-4-3-8(5-10(11)17)13(14,15)16/h3-6,18H,2,7,17H2,1H3
InChIKeyAXLIPDJYZDKMIE-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.45
Rot. Bonds4

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

1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 106369394) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID106369394
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCCc1cnc(CNc2ccc(C(F)(F)F)cc2N)o1
InChIInChI=1S/C13H14F3N3O/c1-2-9-6-19-12(20-9)7-18-11-4-3-8(5-10(11)17)13(14,15)16/h3-6,18H,2,7,17H2,1H3
InChIKeyAXLIPDJYZDKMIE-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

US11319299, Example 163
CID 164607924
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-chloro-4-methylaniline
CID 72107227
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-methylaniline
CID 72107248
5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 118464781
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
(1S)-1-(3-fluoro-4-methylphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 97334742
4-isocyano-N-[(5-isocyano-1,3-oxazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 57771093
5-[[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 57771315
2,2,2-trifluoro-N-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]phenyl]acetamide
CID 87295669
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376976

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 106369394) is 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is CCc1cnc(CNc2ccc(C(F)(F)F)cc2N)o1.
What is the InChIKey of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is AXLIPDJYZDKMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-2-9-6-19-12(20-9)7-18-11-4-3-8(5-10(11)17)13(14,15)16/h3-6,18H,2,7,17H2,1H3.
What are the key properties of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-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 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 106369394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).