N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide

C16H14F2N2O6 — CID 27055163

IUPACN-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(F)cc(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C16H14F2N2O6/c1-24-12-7-11(13(20(22)23)15(26-3)14(12)25-2)16(21)19-10-5-8(17)4-9(18)6-10/h4-7H,1-3H3,(H,19,21)
InChIKeyCVSGMTPYUNPKFP-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.15
Rot. Bonds6

About N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide

N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 27055163) has the molecular formula C16H14F2N2O6 and a molecular weight of 368.29 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID27055163
Molecular FormulaC16H14F2N2O6
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC NameN-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(F)cc(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C16H14F2N2O6/c1-24-12-7-11(13(20(22)23)15(26-3)14(12)25-2)16(21)19-10-5-8(17)4-9(18)6-10/h4-7H,1-3H3,(H,19,21)
InChIKeyCVSGMTPYUNPKFP-UHFFFAOYSA-N
XLogP3.15
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
2-amino-5-fluoro-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 55825075
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089488
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55892651
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55799936
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55901767
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide (CID 27055163) is N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2cc(F)cc(F)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is CVSGMTPYUNPKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O6/c1-24-12-7-11(13(20(22)23)15(26-3)14(12)25-2)16(21)19-10-5-8(17)4-9(18)6-10/h4-7H,1-3H3,(H,19,21).
What are the key properties of N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 368.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 27055163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).