N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide

C22H17Cl2FN2O3 — CID 42709410

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCc1ccc(Cl)cc1Cl)Cc1ccccc1F
InChIInChI=1S/C22H17Cl2FN2O3/c23-18-8-5-15(20(24)13-18)11-12-26(14-17-3-1-2-4-21(17)25)22(28)16-6-9-19(10-7-16)27(29)30/h1-10,13H,11-12,14H2
InChIKeyRRMIXCAZLHUVHD-UHFFFAOYSA-N
MW447.29 g/mol
LogP5.93
Rot. Bonds7

About N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide

N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide (PubChem CID 42709410) has the molecular formula C22H17Cl2FN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
PubChem CID42709410
Molecular FormulaC22H17Cl2FN2O3
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCc1ccc(Cl)cc1Cl)Cc1ccccc1F
InChIInChI=1S/C22H17Cl2FN2O3/c23-18-8-5-15(20(24)13-18)11-12-26(14-17-3-1-2-4-21(17)25)22(28)16-6-9-19(10-7-16)27(29)30/h1-10,13H,11-12,14H2
InChIKeyRRMIXCAZLHUVHD-UHFFFAOYSA-N
XLogP5.93
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.29
LogP ≤ 55.93
H-Bond Donors ≤ 50
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-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 42709415
N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide
CID 1061069
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]hexanamide
CID 42709412
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42709104
N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9246410
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 42697551
4-chloro-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 42703013
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 2713418
3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea
CID 42709387
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide (CID 42709410) is N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(CCc1ccc(Cl)cc1Cl)Cc1ccccc1F.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide?
The InChIKey is RRMIXCAZLHUVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3/c23-18-8-5-15(20(24)13-18)11-12-26(14-17-3-1-2-4-21(17)25)22(28)16-6-9-19(10-7-16)27(29)30/h1-10,13H,11-12,14H2.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide?
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide has a molecular weight of 447.29 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 42709410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).