N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide

C14H9BrClFN2O3 — CID 60527019

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCc1cc(F)ccc1Br)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H9BrClFN2O3/c15-12-3-1-9(17)5-8(12)7-18-14(20)11-6-10(19(21)22)2-4-13(11)16/h1-6H,7H2,(H,18,20)
InChIKeyBBOQDQITHMXLBA-UHFFFAOYSA-N
MW387.59 g/mol
LogP4.08
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide

N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide (PubChem CID 60527019) has the molecular formula C14H9BrClFN2O3 and a molecular weight of 387.59 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide
PubChem CID60527019
Molecular FormulaC14H9BrClFN2O3
Molecular Weight387.59 g/mol
Exact Mass385.95
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCc1cc(F)ccc1Br)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H9BrClFN2O3/c15-12-3-1-9(17)5-8(12)7-18-14(20)11-6-10(19(21)22)2-4-13(11)16/h1-6H,7H2,(H,18,20)
InChIKeyBBOQDQITHMXLBA-UHFFFAOYSA-N
XLogP4.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-bromo-5-fluorophenyl)-2-chloro-5-nitrobenzamide
CID 103753653
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
5-bromo-2-chloro-N-[(2,5-difluorophenyl)methyl]benzamide
CID 63373247
2-chloro-N-(2,4-difluorophenyl)-5-nitrobenzamide
CID 776265
2-chloro-N-(2,5-difluorophenyl)-5-nitrobenzamide
CID 7770244
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide (CID 60527019) is N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide is O=C(NCc1cc(F)ccc1Br)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide?
The InChIKey is BBOQDQITHMXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2O3/c15-12-3-1-9(17)5-8(12)7-18-14(20)11-6-10(19(21)22)2-4-13(11)16/h1-6H,7H2,(H,18,20).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide?
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide has a molecular weight of 387.59 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 60527019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).