4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline

C14H12F2N2O3 — CID 63273444

IUPAC4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(COc2cc(F)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O3/c1-17-12-5-2-9(6-13(12)18(19)20)8-21-14-7-10(15)3-4-11(14)16/h2-7,17H,8H2,1H3
InChIKeyDYCISXCBNNSQLJ-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.49
Rot. Bonds5

About 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline

4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline (PubChem CID 63273444) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
PubChem CID63273444
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(COc2cc(F)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O3/c1-17-12-5-2-9(6-13(12)18(19)20)8-21-14-7-10(15)3-4-11(14)16/h2-7,17H,8H2,1H3
InChIKeyDYCISXCBNNSQLJ-UHFFFAOYSA-N
XLogP3.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.49
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-[(2,5-difluorophenoxy)methyl]-2-nitrophenyl]hydrazine
CID 63273017
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
1,2-difluoro-4-[(2-nitrophenoxy)methyl]benzene
CID 78797422
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
CID 62188741
N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 62194898
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline (CID 63273444) is 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline is CNc1ccc(COc2cc(F)ccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline?
The InChIKey is DYCISXCBNNSQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-17-12-5-2-9(6-13(12)18(19)20)8-21-14-7-10(15)3-4-11(14)16/h2-7,17H,8H2,1H3.
What are the key properties of 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline?
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline has a molecular weight of 294.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 63273444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).