3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline

C14H12F2N2O3 — CID 80880492

IUPAC3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Oc2cc(F)cc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O3/c1-2-17-12-4-3-5-13(14(12)18(19)20)21-11-7-9(15)6-10(16)8-11/h3-8,17H,2H2,1H3
InChIKeyOEDZJLTYUUCWRV-UHFFFAOYSA-N
MW294.26 g/mol
LogP4.10
Rot. Bonds5

About 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline

3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline (PubChem CID 80880492) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
PubChem CID80880492
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Oc2cc(F)cc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O3/c1-2-17-12-4-3-5-13(14(12)18(19)20)21-11-7-9(15)6-10(16)8-11/h3-8,17H,2H2,1H3
InChIKeyOEDZJLTYUUCWRV-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
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

N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
CID 83135658
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
CID 80875743
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-(4-chloro-2-methylphenoxy)-N-ethyl-2-nitroaniline
CID 80865072
3-(2-fluorophenoxy)-2-nitro-N-propylaniline
CID 80866237
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80870608
3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline?
The IUPAC name of 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline (CID 80880492) is 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline is CCNc1cccc(Oc2cc(F)cc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline?
The InChIKey is OEDZJLTYUUCWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-2-17-12-4-3-5-13(14(12)18(19)20)21-11-7-9(15)6-10(16)8-11/h3-8,17H,2H2,1H3.
What are the key properties of 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline?
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline has a molecular weight of 294.26 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 80880492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).