4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide

C15H12ClFN2O3 — CID 25316318

IUPAC4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H12ClFN2O3/c1-9-2-3-10(6-13(9)17)8-18-15(20)12-5-4-11(16)7-14(12)19(21)22/h2-7H,8H2,1H3,(H,18,20)
InChIKeyDXXXRGSDSKYLQQ-UHFFFAOYSA-N
MW322.72 g/mol
LogP3.63
Rot. Bonds4

About 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide

4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide (PubChem CID 25316318) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
PubChem CID25316318
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H12ClFN2O3/c1-9-2-3-10(6-13(9)17)8-18-15(20)12-5-4-11(16)7-14(12)19(21)22/h2-7H,8H2,1H3,(H,18,20)
InChIKeyDXXXRGSDSKYLQQ-UHFFFAOYSA-N
XLogP3.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 53.63
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

4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
CID 38122888
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
2,4-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 34485300
N-[(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzamide
CID 34485315
1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941766
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 60515982
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide (CID 25316318) is 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide is Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide?
The InChIKey is DXXXRGSDSKYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c1-9-2-3-10(6-13(9)17)8-18-15(20)12-5-4-11(16)7-14(12)19(21)22/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide?
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide has a molecular weight of 322.72 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 25316318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).