N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline

C16H16F2N2O4 — CID 142292064

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESCCOc1cc(CNc2c(F)cc(F)cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C16H16F2N2O4/c1-3-24-15-6-10(4-5-14(15)23-2)9-19-16-12(18)7-11(17)8-13(16)20(21)22/h4-8,19H,3,9H2,1-2H3
InChIKeySRDFIXLEHPNODX-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.89
Rot. Bonds7

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline (PubChem CID 142292064) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
PubChem CID142292064
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESCCOc1cc(CNc2c(F)cc(F)cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C16H16F2N2O4/c1-3-24-15-6-10(4-5-14(15)23-2)9-19-16-12(18)7-11(17)8-13(16)20(21)22/h4-8,19H,3,9H2,1-2H3
InChIKeySRDFIXLEHPNODX-UHFFFAOYSA-N
XLogP3.89
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
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

2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 142292020
[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
CID 133437637
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
2-methoxy-5-[(2,4,6-trifluoroanilino)methyl]phenol
CID 58752919
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline (CID 142292064) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline is CCOc1cc(CNc2c(F)cc(F)cc2[N+](=O)[O-])ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline?
The InChIKey is SRDFIXLEHPNODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c1-3-24-15-6-10(4-5-14(15)23-2)9-19-16-12(18)7-11(17)8-13(16)20(21)22/h4-8,19H,3,9H2,1-2H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline has a molecular weight of 338.31 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 142292064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).