1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine

C14H12ClFN2O3 — CID 107717151

IUPAC1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12ClFN2O3/c1-8(17)9-5-6-13(11(16)7-9)21-14-10(15)3-2-4-12(14)18(19)20/h2-8H,17H2,1H3
InChIKeyKPIKRMDPVAFLHH-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.20
Rot. Bonds4

About 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine

1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine (PubChem CID 107717151) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
PubChem CID107717151
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12ClFN2O3/c1-8(17)9-5-6-13(11(16)7-9)21-14-10(15)3-2-4-12(14)18(19)20/h2-8H,17H2,1H3
InChIKeyKPIKRMDPVAFLHH-UHFFFAOYSA-N
XLogP4.20
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.20
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

(1R)-1-[3-fluoro-4-(2-nitrophenoxy)phenyl]ethanamine
CID 63370152
(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
CID 107717146
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717188
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
1-[4-(2,3-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 43106357
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 62367686
(1R)-1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 63369894
(1S)-1-[3-fluoro-4-(4-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937894
(1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine
CID 107717162
(1R)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 104892667
(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937884
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 107717355

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine?
The IUPAC name of 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine (CID 107717151) is 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine?
The canonical SMILES for 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine is CC(N)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine?
The InChIKey is KPIKRMDPVAFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-8(17)9-5-6-13(11(16)7-9)21-14-10(15)3-2-4-12(14)18(19)20/h2-8H,17H2,1H3.
What are the key properties of 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine?
1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine has a molecular weight of 310.71 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 107717151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).