3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline

C14H12F2N2O2 — CID 61226059

IUPAC3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cccc(F)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C14H12F2N2O2/c1-9(10-5-7-11(15)8-6-10)17-13-4-2-3-12(16)14(13)18(19)20/h2-9,17H,1H3
InChIKeyLFUJOIBDSLJKSW-UHFFFAOYSA-N
MW278.26 g/mol
LogP4.05
Rot. Bonds4

About 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline

3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline (PubChem CID 61226059) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
PubChem CID61226059
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cccc(F)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C14H12F2N2O2/c1-9(10-5-7-11(15)8-6-10)17-13-4-2-3-12(16)14(13)18(19)20/h2-9,17H,1H3
InChIKeyLFUJOIBDSLJKSW-UHFFFAOYSA-N
XLogP4.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline (CID 61226059) is 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline is CC(Nc1cccc(F)c1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline?
The InChIKey is LFUJOIBDSLJKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9(10-5-7-11(15)8-6-10)17-13-4-2-3-12(16)14(13)18(19)20/h2-9,17H,1H3.
What are the key properties of 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline?
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline has a molecular weight of 278.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 61226059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).