2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline

C11H10F2N4O3 — CID 63750445

IUPAC2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1noc(CNc2ccc([N+](=O)[O-])cc2C(F)F)n1
InChIInChI=1S/C11H10F2N4O3/c1-6-15-10(20-16-6)5-14-9-3-2-7(17(18)19)4-8(9)11(12)13/h2-4,11,14H,5H2,1H3
InChIKeyBJRJHDYCZSCINP-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.84
Rot. Bonds5

About 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline

2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 63750445) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
PubChem CID63750445
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1noc(CNc2ccc([N+](=O)[O-])cc2C(F)F)n1
InChIInChI=1S/C11H10F2N4O3/c1-6-15-10(20-16-6)5-14-9-3-2-7(17(18)19)4-8(9)11(12)13/h2-4,11,14H,5H2,1H3
InChIKeyBJRJHDYCZSCINP-UHFFFAOYSA-N
XLogP2.84
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 63735296
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
2-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrobenzamide
CID 56801772
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 54903276
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61014605
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline (CID 63750445) is 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline is Cc1noc(CNc2ccc([N+](=O)[O-])cc2C(F)F)n1.
What is the InChIKey of 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is BJRJHDYCZSCINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-6-15-10(20-16-6)5-14-9-3-2-7(17(18)19)4-8(9)11(12)13/h2-4,11,14H,5H2,1H3.
What are the key properties of 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 284.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 63750445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).