[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine

C13H9ClF2N2O3 — CID 114857292

IUPAC[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine
SMILESNCc1cc(Cl)ccc1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H9ClF2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-5-9(15)11(18(19)20)4-10(13)16/h1-5H,6,17H2
InChIKeyRDALTUACTRLICL-UHFFFAOYSA-N
MW314.68 g/mol
LogP3.78
Rot. Bonds4

About [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine

[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine (PubChem CID 114857292) has the molecular formula C13H9ClF2N2O3 and a molecular weight of 314.68 g/mol. Its IUPAC name is [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine
PubChem CID114857292
Molecular FormulaC13H9ClF2N2O3
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine
SMILESNCc1cc(Cl)ccc1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H9ClF2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-5-9(15)11(18(19)20)4-10(13)16/h1-5H,6,17H2
InChIKeyRDALTUACTRLICL-UHFFFAOYSA-N
XLogP3.78
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 53.78
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'}

Analyze [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
CID 114857139
[5-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717651
[2-(2,5-difluoro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 63598315
5-chloro-2-(2,5-difluoro-4-nitrophenoxy)pyridine
CID 66234348
[2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-chlorophenyl]methanol
CID 103483384
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
CID 107088500
[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 114856709
[5-chloro-2-(3,4-difluorophenoxy)phenyl]methanamine
CID 62493344
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417401

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine (CID 114857292) is [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine is NCc1cc(Cl)ccc1Oc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine?
The InChIKey is RDALTUACTRLICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O3/c14-8-1-2-12(7(3-8)6-17)21-13-5-9(15)11(18(19)20)4-10(13)16/h1-5H,6,17H2.
What are the key properties of [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine?
[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine has a molecular weight of 314.68 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 114857292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).