(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine

C15H15FN2O3 — CID 78937798

IUPAC(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(Oc2cccc(F)c2[C@H](C)N)c1
InChIInChI=1S/C15H15FN2O3/c1-9-6-7-12(18(19)20)14(8-9)21-13-5-3-4-11(16)15(13)10(2)17/h3-8,10H,17H2,1-2H3/t10-/m0/s1
InChIKeyBVNIWIPZQVQMBT-JTQLQIEISA-N
MW290.29 g/mol
LogP3.85
Rot. Bonds4

About (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine

(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine (PubChem CID 78937798) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
PubChem CID78937798
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(Oc2cccc(F)c2[C@H](C)N)c1
InChIInChI=1S/C15H15FN2O3/c1-9-6-7-12(18(19)20)14(8-9)21-13-5-3-4-11(16)15(13)10(2)17/h3-8,10H,17H2,1-2H3/t10-/m0/s1
InChIKeyBVNIWIPZQVQMBT-JTQLQIEISA-N
XLogP3.85
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.85
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-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 61030650
1-[2-fluoro-6-(3-methyl-4-nitrophenoxy)phenyl]ethanamine
CID 61031032
1-[2-fluoro-6-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 62367853
1-[2-(2-chloro-4-methylphenoxy)-6-fluorophenyl]ethanamine
CID 62671655
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
CID 61030529
1-[2-fluoro-6-(4-methyl-2-nitrophenoxy)phenyl]ethanol
CID 61312027
(1R)-1-[2-fluoro-6-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370027
(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
CID 107717146
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136
1-(2-fluoro-6-nitrophenyl)ethanamine
CID 55282277
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanamine
CID 61030760
(1R)-1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanamine
CID 63369973

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine (CID 78937798) is (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine is Cc1ccc([N+](=O)[O-])c(Oc2cccc(F)c2[C@H](C)N)c1.
What is the InChIKey of (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
The InChIKey is BVNIWIPZQVQMBT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-9-6-7-12(18(19)20)14(8-9)21-13-5-3-4-11(16)15(13)10(2)17/h3-8,10H,17H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine?
(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine has a molecular weight of 290.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 78937798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).