(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine

C14H12ClFN2O3 — CID 107717188

IUPAC(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
SMILESC[C@H](N)c1cc(F)ccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8(17)10-7-9(16)5-6-13(10)21-14-11(15)3-2-4-12(14)18(19)20/h2-8H,17H2,1H3/t8-/m0/s1
InChIKeyUEMDNTLVFFXOBD-QMMMGPOBSA-N
MW310.71 g/mol
LogP4.20
Rot. Bonds4

About (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine

(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine (PubChem CID 107717188) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
PubChem CID107717188
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
SMILESC[C@H](N)c1cc(F)ccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8(17)10-7-9(16)5-6-13(10)21-14-11(15)3-2-4-12(14)18(19)20/h2-8H,17H2,1H3/t8-/m0/s1
InChIKeyUEMDNTLVFFXOBD-QMMMGPOBSA-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

1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 107717355
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 61032159
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 63370153
(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
CID 107717146
1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
CID 107717151
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
(1R)-1-[5-fluoro-2-(3-nitrophenoxy)phenyl]ethanamine
CID 63370044
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 107717664
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]ethanamine
CID 61031257

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine (CID 107717188) is (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine is C[C@H](N)c1cc(F)ccc1Oc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine?
The InChIKey is UEMDNTLVFFXOBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-8(17)10-7-9(16)5-6-13(10)21-14-11(15)3-2-4-12(14)18(19)20/h2-8H,17H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine?
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-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 (1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine is sourced from PubChem (CID 107717188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).