N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide

C19H19F3N2O5 — CID 55775039

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide
SMILESCCOc1cc(CN(C)C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C19H19F3N2O5/c1-4-28-17-7-12(5-6-16(17)29-19(21)22)10-23(3)18(25)13-8-14(20)11(2)15(9-13)24(26)27/h5-9,19H,4,10H2,1-3H3
InChIKeyYPKAPXWCAWIXPG-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.31
Rot. Bonds8

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide (PubChem CID 55775039) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide
PubChem CID55775039
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide
SMILESCCOc1cc(CN(C)C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C19H19F3N2O5/c1-4-28-17-7-12(5-6-16(17)29-19(21)22)10-23(3)18(25)13-8-14(20)11(2)15(9-13)24(26)27/h5-9,19H,4,10H2,1-3H3
InChIKeyYPKAPXWCAWIXPG-UHFFFAOYSA-N
XLogP4.31
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 55612240
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-5-fluoro-N,2-dimethylbenzamide
CID 55612338
N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 55612233
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-nitrobenzamide
CID 55612063
2-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylpentanamide;hydrochloride
CID 119285906
2-(4-acetyl-2-methoxyphenoxy)-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylacetamide
CID 55612142
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dimethylphenoxy)-N-methylpropanamide
CID 55612138
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31801115
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methylethane-1,2-diamine
CID 55104178
N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31184802
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(3-methylphenyl)propanamide
CID 55612210

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide (CID 55775039) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide is CCOc1cc(CN(C)C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide?
The InChIKey is YPKAPXWCAWIXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c1-4-28-17-7-12(5-6-16(17)29-19(21)22)10-23(3)18(25)13-8-14(20)11(2)15(9-13)24(26)27/h5-9,19H,4,10H2,1-3H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide has a molecular weight of 412.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-fluoro-N,4-dimethyl-5-nitrobenzamide is sourced from PubChem (CID 55775039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).