N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide

C16H14FN3O5 — CID 78770425

IUPACN-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O5/c1-10-14(19(22)23)7-12(8-15(10)20(24)25)16(21)18(2)9-11-3-5-13(17)6-4-11/h3-8H,9H2,1-2H3
InChIKeyVRAZWHHTQUJYMG-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.22
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide

N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide (PubChem CID 78770425) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
PubChem CID78770425
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC NameN-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O5/c1-10-14(19(22)23)7-12(8-15(10)20(24)25)16(21)18(2)9-11-3-5-13(17)6-4-11/h3-8H,9H2,1-2H3
InChIKeyVRAZWHHTQUJYMG-UHFFFAOYSA-N
XLogP3.22
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.22
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-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31184802
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
N-[(4-fluorophenyl)methyl]-N,3,5-trimethylbenzamide
CID 78771211
3,4,5-trifluoro-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 63188707
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993
4-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 63213175
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide
CID 55775039
4-amino-3,5-dichloro-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 82781126
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
3-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylbenzamide
CID 43574101
N-[(4-fluorophenyl)methyl]-N,3,4-trimethyl-5-(methylsulfamoyl)benzamide
CID 46474337

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide (CID 78770425) is N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)N(C)Cc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
The InChIKey is VRAZWHHTQUJYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-10-14(19(22)23)7-12(8-15(10)20(24)25)16(21)18(2)9-11-3-5-13(17)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide?
N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide has a molecular weight of 347.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide is sourced from PubChem (CID 78770425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).