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

C14H12ClFN2O3 — CID 107717146

IUPAC(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1c(F)cccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8(17)13-10(16)5-3-7-12(13)21-14-9(15)4-2-6-11(14)18(19)20/h2-8H,17H2,1H3/t8-/m1/s1
InChIKeyUJPCCYHQBLFBLF-MRVPVSSYSA-N
MW310.71 g/mol
LogP4.20
Rot. Bonds4

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

(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine (PubChem CID 107717146) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
PubChem CID107717146
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1c(F)cccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8(17)13-10(16)5-3-7-12(13)21-14-9(15)4-2-6-11(14)18(19)20/h2-8H,17H2,1H3/t8-/m1/s1
InChIKeyUJPCCYHQBLFBLF-MRVPVSSYSA-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

(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717188
1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
CID 107717151
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
1-(2-fluoro-6-nitrophenyl)ethanamine
CID 55282277
1-[2-fluoro-6-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 62367853
(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937798
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 61030650
1-[2-fluoro-6-(3-methyl-4-nitrophenoxy)phenyl]ethanamine
CID 61031032
(1R)-1-[2-(3-chloro-2-fluorophenoxy)-6-fluorophenyl]ethanamine
CID 104892670
(1R)-1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanamine
CID 63369973
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 107717355
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanamine
CID 61030760

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine (CID 107717146) is (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine is C[C@@H](N)c1c(F)cccc1Oc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine?
The InChIKey is UJPCCYHQBLFBLF-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-8(17)13-10(16)5-3-7-12(13)21-14-9(15)4-2-6-11(14)18(19)20/h2-8H,17H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine?
(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-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 (1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine is sourced from PubChem (CID 107717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).