[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine

C14H13FN2O3 — CID 61031147

IUPAC[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc(CN)cc2F)c1
InChIInChI=1S/C14H13FN2O3/c1-9-2-4-12(17(18)19)14(6-9)20-13-5-3-10(8-16)7-11(13)15/h2-7H,8,16H2,1H3
InChIKeyNPQMMMDDMPAOBY-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.29
Rot. Bonds4

About [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine

[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine (PubChem CID 61031147) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
PubChem CID61031147
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc(CN)cc2F)c1
InChIInChI=1S/C14H13FN2O3/c1-9-2-4-12(17(18)19)14(6-9)20-13-5-3-10(8-16)7-11(13)15/h2-7H,8,16H2,1H3
InChIKeyNPQMMMDDMPAOBY-UHFFFAOYSA-N
XLogP3.29
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.29
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

[3-fluoro-4-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702881
[4-(2,4-dimethylphenoxy)-3-fluorophenyl]methanamine
CID 28966023
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
[2-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 54915748
[3-(2-fluoro-4-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407172
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
2-(4-ethyl-2-methoxyphenoxy)-4-methyl-1-nitrobenzene
CID 59191286
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
(1S)-1-[3-fluoro-4-(4-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937894
[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
CID 63992772

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine (CID 61031147) is [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine is Cc1ccc([N+](=O)[O-])c(Oc2ccc(CN)cc2F)c1.
What is the InChIKey of [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine?
The InChIKey is NPQMMMDDMPAOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9-2-4-12(17(18)19)14(6-9)20-13-5-3-10(8-16)7-11(13)15/h2-7H,8,16H2,1H3.
What are the key properties of [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine?
[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine has a molecular weight of 276.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 61031147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).