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

C20H13FIN3O5 — CID 2237872

IUPACN-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)c1ccc(I)cc1
InChIInChI=1S/C20H13FIN3O5/c21-15-3-1-13(2-4-15)12-23(17-7-5-16(22)6-8-17)20(26)14-9-18(24(27)28)11-19(10-14)25(29)30/h1-11H,12H2
InChIKeyCHHBRMSFDYFVEQ-UHFFFAOYSA-N
MW521.24 g/mol
LogP5.09
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide (PubChem CID 2237872) has the molecular formula C20H13FIN3O5 and a molecular weight of 521.24 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide
PubChem CID2237872
Molecular FormulaC20H13FIN3O5
Molecular Weight521.24 g/mol
Exact Mass520.99
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)c1ccc(I)cc1
InChIInChI=1S/C20H13FIN3O5/c21-15-3-1-13(2-4-15)12-23(17-7-5-16(22)6-8-17)20(26)14-9-18(24(27)28)11-19(10-14)25(29)30/h1-11H,12H2
InChIKeyCHHBRMSFDYFVEQ-UHFFFAOYSA-N
XLogP5.09
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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]-4-iodo-N-methylbenzamide
CID 60628786
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
CID 99804713
N-(4-fluorophenyl)-2-iodo-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 55889095
N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
N-benzyl-3,5-difluoro-N-(4-methylphenyl)benzamide
CID 22830347
(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid
CID 138688503
N-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360828
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide
CID 60533765
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
N-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]furan-2-carboxamide
CID 1117372
N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide (CID 2237872) is N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)c1ccc(I)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide?
The InChIKey is CHHBRMSFDYFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FIN3O5/c21-15-3-1-13(2-4-15)12-23(17-7-5-16(22)6-8-17)20(26)14-9-18(24(27)28)11-19(10-14)25(29)30/h1-11H,12H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide?
N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide has a molecular weight of 521.24 g/mol, XLogP of 5.09, 6 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-iodophenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 2237872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).