N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline

C14H15F3N4O4 — CID 2943128

IUPACN-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1nonc1OCC(C)(C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N4O4/c1-8-12(20-25-19-8)24-7-13(2,3)18-10-5-4-9(14(15,16)17)6-11(10)21(22)23/h4-6,18H,7H2,1-3H3
InChIKeyCBRGCPRORDALEW-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.57
Rot. Bonds6

About N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline

N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 2943128) has the molecular formula C14H15F3N4O4 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID2943128
Molecular FormulaC14H15F3N4O4
Molecular Weight360.29 g/mol
Exact Mass360.10
IUPAC NameN-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1nonc1OCC(C)(C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N4O4/c1-8-12(20-25-19-8)24-7-13(2,3)18-10-5-4-9(14(15,16)17)6-11(10)21(22)23/h4-6,18H,7H2,1-3H3
InChIKeyCBRGCPRORDALEW-UHFFFAOYSA-N
XLogP3.57
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride
CID 44665853
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate
CID 2799181
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline (CID 2943128) is N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline is Cc1nonc1OCC(C)(C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is CBRGCPRORDALEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O4/c1-8-12(20-25-19-8)24-7-13(2,3)18-10-5-4-9(14(15,16)17)6-11(10)21(22)23/h4-6,18H,7H2,1-3H3.
What are the key properties of N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline?
N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 360.29 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2943128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).