N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide

C12H8F3N3O4 — CID 2820278

IUPACN-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESCc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O4/c1-6-9(18(20)21)11(22-17-6)16-10(19)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,16,19)
InChIKeySPCOOIDCXXXWDP-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.16
Rot. Bonds3

About N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide

N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide (PubChem CID 2820278) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide
PubChem CID2820278
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC NameN-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESCc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O4/c1-6-9(18(20)21)11(22-17-6)16-10(19)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,16,19)
InChIKeySPCOOIDCXXXWDP-UHFFFAOYSA-N
XLogP3.16
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide
CID 134100440
3-(1,3-thiazol-2-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]-1,2-oxazole-4-carboxylic acid
CID 142773911
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]benzoic acid
CID 65482154
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-methyl-6-(trifluoromethyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 31883802
N-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 26522930
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146088445
N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide
CID 152673627
2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide
CID 2778373

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide (CID 2820278) is N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide is Cc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is SPCOOIDCXXXWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c1-6-9(18(20)21)11(22-17-6)16-10(19)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,16,19).
What are the key properties of N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide?
N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 315.21 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 2820278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).