N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide

C18H16ClFN2O3 — CID 46420693

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClFN2O3/c1-11-5-6-12(9-17(11)22(24)25)18(23)21(13-7-8-13)10-14-15(19)3-2-4-16(14)20/h2-6,9,13H,7-8,10H2,1H3
InChIKeyDUAKNVQCTMBYCG-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.50
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide (PubChem CID 46420693) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide
PubChem CID46420693
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClFN2O3/c1-11-5-6-12(9-17(11)22(24)25)18(23)21(13-7-8-13)10-14-15(19)3-2-4-16(14)20/h2-6,9,13H,7-8,10H2,1H3
InChIKeyDUAKNVQCTMBYCG-UHFFFAOYSA-N
XLogP4.50
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.50
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-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide
CID 16619223
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55505548
N-[5-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55491705
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 16606779
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-N-cyclopropylbenzamide
CID 17491721
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 46533760
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 46553427
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 42806610
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 4794792
3,6-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyridine-2-carboxamide
CID 46533927
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide (CID 46420693) is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide?
The InChIKey is DUAKNVQCTMBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-11-5-6-12(9-17(11)22(24)25)18(23)21(13-7-8-13)10-14-15(19)3-2-4-16(14)20/h2-6,9,13H,7-8,10H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide has a molecular weight of 362.79 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 46420693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).