(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine

C15H15FN2O3 — CID 78937884

IUPAC(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCc1cccc(Oc2ccc([C@H](C)N)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O3/c1-9-4-3-5-14(15(9)18(19)20)21-13-7-6-11(10(2)17)8-12(13)16/h3-8,10H,17H2,1-2H3/t10-/m0/s1
InChIKeyVLIGEBZWCBGPJN-JTQLQIEISA-N
MW290.29 g/mol
LogP3.85
Rot. Bonds4

About (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine

(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine (PubChem CID 78937884) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
PubChem CID78937884
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCc1cccc(Oc2ccc([C@H](C)N)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O3/c1-9-4-3-5-14(15(9)18(19)20)21-13-7-6-11(10(2)17)8-12(13)16/h3-8,10H,17H2,1-2H3/t10-/m0/s1
InChIKeyVLIGEBZWCBGPJN-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

(1R)-1-[3-fluoro-4-(2-nitrophenoxy)phenyl]ethanamine
CID 63370152
(1S)-1-[3-fluoro-4-(4-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937894
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
1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
CID 107717151
1-[5-fluoro-2-(3-methyl-2-nitrophenoxy)phenyl]ethanol
CID 61038303
1-[3-fluoro-4-(3-methylphenoxy)phenyl]ethanamine
CID 43189188
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190
(1R)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 104892667
1-[4-(2,3-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 43106357
(1R)-1-[2-fluoro-6-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370027
[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125464

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine (CID 78937884) is (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine is Cc1cccc(Oc2ccc([C@H](C)N)cc2F)c1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
The InChIKey is VLIGEBZWCBGPJN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-9-4-3-5-14(15(9)18(19)20)21-13-7-6-11(10(2)17)8-12(13)16/h3-8,10H,17H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
(1S)-1-[3-fluoro-4-(3-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-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 78937884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).