N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C17H14F3N3O5 — CID 31184802

IUPACN,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3N3O5/c1-10-14(22(25)26)7-12(8-15(10)23(27)28)16(24)21(2)9-11-3-5-13(6-4-11)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyOEIUHIKPSGYXDC-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.10
Rot. Bonds5

About N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 31184802) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID31184802
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3N3O5/c1-10-14(22(25)26)7-12(8-15(10)23(27)28)16(24)21(2)9-11-3-5-13(6-4-11)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyOEIUHIKPSGYXDC-UHFFFAOYSA-N
XLogP4.10
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.10
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

N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
3-(2,2-dimethylpropyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 59836602
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 8965565
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
6-methoxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 134031313
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide
CID 55775039
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 31184802) is N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is Cc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is OEIUHIKPSGYXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-10-14(22(25)26)7-12(8-15(10)23(27)28)16(24)21(2)9-11-3-5-13(6-4-11)17(18,19)20/h3-8H,9H2,1-2H3.
What are the key properties of N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 397.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 31184802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).