N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide

C13H7ClFN3O5 — CID 2852992

IUPACN-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFN3O5/c14-10-5-7(1-4-11(10)15)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19)
InChIKeyWWLBIDLAESIGEC-UHFFFAOYSA-N
MW339.67 g/mol
LogP3.55
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide

N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide (PubChem CID 2852992) has the molecular formula C13H7ClFN3O5 and a molecular weight of 339.67 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
PubChem CID2852992
Molecular FormulaC13H7ClFN3O5
Molecular Weight339.67 g/mol
Exact Mass339.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFN3O5/c14-10-5-7(1-4-11(10)15)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19)
InChIKeyWWLBIDLAESIGEC-UHFFFAOYSA-N
XLogP3.55
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.67
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
N-(3-chloro-4-hydroxyphenyl)-2-fluoro-4-nitrobenzamide
CID 63948000
5-amino-N-(3-chloro-4-fluorophenyl)-2-nitrobenzamide
CID 62154053
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
2-chloro-N-(3-chloro-4-fluorophenyl)-5-nitropyridine-4-carboxamide
CID 103730763
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
2,4-dichloro-5-fluoro-N-(4-nitrophenyl)benzamide
CID 51204698
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide (CID 2852992) is N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide?
The InChIKey is WWLBIDLAESIGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O5/c14-10-5-7(1-4-11(10)15)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide?
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide has a molecular weight of 339.67 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 2852992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).