N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline

C14H12ClFN2O2 — CID 58707308

IUPACN-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9(10-3-2-4-11(15)7-10)17-13-8-12(16)5-6-14(13)18(19)20/h2-9,17H,1H3
InChIKeyIJIUFADWOOKCIJ-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.56
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline

N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline (PubChem CID 58707308) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
PubChem CID58707308
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9(10-3-2-4-11(15)7-10)17-13-8-12(16)5-6-14(13)18(19)20/h2-9,17H,1H3
InChIKeyIJIUFADWOOKCIJ-UHFFFAOYSA-N
XLogP4.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 54.56
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 N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline (CID 58707308) is N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline is CC(Nc1cc(F)ccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The InChIKey is IJIUFADWOOKCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9(10-3-2-4-11(15)7-10)17-13-8-12(16)5-6-14(13)18(19)20/h2-9,17H,1H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline has a molecular weight of 294.71 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 58707308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).