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

C12H12F3N3O — CID 106369655

IUPAC1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCc1cnc(CNc2ccc(C(F)(F)F)cc2N)o1
InChIInChI=1S/C12H12F3N3O/c1-7-5-18-11(19-7)6-17-10-3-2-8(4-9(10)16)12(13,14)15/h2-5,17H,6,16H2,1H3
InChIKeyGECWFXZLPFYUKS-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.20
Rot. Bonds3

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

1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 106369655) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID106369655
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCc1cnc(CNc2ccc(C(F)(F)F)cc2N)o1
InChIInChI=1S/C12H12F3N3O/c1-7-5-18-11(19-7)6-17-10-3-2-8(4-9(10)16)12(13,14)15/h2-5,17H,6,16H2,1H3
InChIKeyGECWFXZLPFYUKS-UHFFFAOYSA-N
XLogP3.20
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.20
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]-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
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
5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 87626984
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
N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137378222
N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541986

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 106369655) is 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is Cc1cnc(CNc2ccc(C(F)(F)F)cc2N)o1.
What is the InChIKey of 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is GECWFXZLPFYUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7-5-18-11(19-7)6-17-10-3-2-8(4-9(10)16)12(13,14)15/h2-5,17H,6,16H2,1H3.
What are the key properties of 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 271.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 106369655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).