4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide

C15H11ClF2N2O4 — CID 42006811

IUPAC4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClF2N2O4/c16-10-3-6-12(13(7-10)20(22)23)14(21)19-8-9-1-4-11(5-2-9)24-15(17)18/h1-7,15H,8H2,(H,19,21)
InChIKeyRTFWAJDRVBXHCO-UHFFFAOYSA-N
MW356.71 g/mol
LogP3.78
Rot. Bonds6

About 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide

4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide (PubChem CID 42006811) has the molecular formula C15H11ClF2N2O4 and a molecular weight of 356.71 g/mol. Its IUPAC name is 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
PubChem CID42006811
Molecular FormulaC15H11ClF2N2O4
Molecular Weight356.71 g/mol
Exact Mass356.04
IUPAC Name4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClF2N2O4/c16-10-3-6-12(13(7-10)20(22)23)14(21)19-8-9-1-4-11(5-2-9)24-15(17)18/h1-7,15H,8H2,(H,19,21)
InChIKeyRTFWAJDRVBXHCO-UHFFFAOYSA-N
XLogP3.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128
4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
CID 38122888
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941766
4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 60515982
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024087
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide
CID 60614896
4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 60517936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide (CID 42006811) is 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide is O=C(NCc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide?
The InChIKey is RTFWAJDRVBXHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O4/c16-10-3-6-12(13(7-10)20(22)23)14(21)19-8-9-1-4-11(5-2-9)24-15(17)18/h1-7,15H,8H2,(H,19,21).
What are the key properties of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide?
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide has a molecular weight of 356.71 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 42006811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).