N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide

C12H12F3N3O5 — CID 4118311

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O5/c1-3-4-10(19)16(2)11-8(17(20)21)5-7(12(13,14)15)6-9(11)18(22)23/h5-6H,3-4H2,1-2H3
InChIKeyQKDMJNFXSJKTFH-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.28
Rot. Bonds5

About N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide (PubChem CID 4118311) has the molecular formula C12H12F3N3O5 and a molecular weight of 335.24 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
PubChem CID4118311
Molecular FormulaC12H12F3N3O5
Molecular Weight335.24 g/mol
Exact Mass335.07
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O5/c1-3-4-10(19)16(2)11-8(17(20)21)5-7(12(13,14)15)6-9(11)18(22)23/h5-6H,3-4H2,1-2H3
InChIKeyQKDMJNFXSJKTFH-UHFFFAOYSA-N
XLogP3.28
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
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-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
CID 88820291
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
CID 9012399
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate
CID 88836588
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 150876950
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide (CID 4118311) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide is CCCC(=O)N(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide?
The InChIKey is QKDMJNFXSJKTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O5/c1-3-4-10(19)16(2)11-8(17(20)21)5-7(12(13,14)15)6-9(11)18(22)23/h5-6H,3-4H2,1-2H3.
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide has a molecular weight of 335.24 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide is sourced from PubChem (CID 4118311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).