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

C13H10ClFN2O3 — CID 114857139

IUPAC[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
SMILESNCc1cc(Cl)ccc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClFN2O3/c14-9-1-3-12(8(5-9)7-16)20-13-4-2-10(15)6-11(13)17(18)19/h1-6H,7,16H2
InChIKeyGHAILKWVOUPWDC-UHFFFAOYSA-N
MW296.69 g/mol
LogP3.64
Rot. Bonds4

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

[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine (PubChem CID 114857139) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
PubChem CID114857139
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
SMILESNCc1cc(Cl)ccc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClFN2O3/c14-9-1-3-12(8(5-9)7-16)20-13-4-2-10(15)6-11(13)17(18)19/h1-6H,7,16H2
InChIKeyGHAILKWVOUPWDC-UHFFFAOYSA-N
XLogP3.64
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 53.64
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-(4-fluoro-2-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-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine
CID 114857292
[5-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717651
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 114856709
1-chloro-2-(chloromethyl)-3-(4-fluoro-2-nitrophenoxy)benzene
CID 63568398
[3-fluoro-5-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
CID 106531299
[2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-chlorophenyl]methanol
CID 103483384
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine (CID 114857139) is [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine is NCc1cc(Cl)ccc1Oc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine?
The InChIKey is GHAILKWVOUPWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-9-1-3-12(8(5-9)7-16)20-13-4-2-10(15)6-11(13)17(18)19/h1-6H,7,16H2.
What are the key properties of [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine?
[5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine has a molecular weight of 296.69 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(4-fluoro-2-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 114857139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).