N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine

C14H14FN3O3 — CID 80639066

IUPACN-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc([N+](=O)[O-])c(F)c2)nc1
InChIInChI=1S/C14H14FN3O3/c1-2-16-8-10-3-6-14(17-9-10)21-11-4-5-13(18(19)20)12(15)7-11/h3-7,9,16H,2,8H2,1H3
InChIKeyAWFAPOYDVURMSI-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.03
Rot. Bonds6

About N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine

N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine (PubChem CID 80639066) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine
PubChem CID80639066
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC NameN-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc([N+](=O)[O-])c(F)c2)nc1
InChIInChI=1S/C14H14FN3O3/c1-2-16-8-10-3-6-14(17-9-10)21-11-4-5-13(18(19)20)12(15)7-11/h3-7,9,16H,2,8H2,1H3
InChIKeyAWFAPOYDVURMSI-UHFFFAOYSA-N
XLogP3.03
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 82716590
N-[[6-(4-bromophenoxy)-3-pyridinyl]methyl]ethanamine
CID 62297130
N-[[6-(3,5-dimethoxyphenoxy)-3-pyridinyl]methyl]ethanamine
CID 62297385
N-[[6-(3-ethylphenoxy)-3-pyridinyl]methyl]ethanamine
CID 62296868
1-[6-(3-fluoro-4-nitrophenoxy)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80639067
1-[6-(5-fluoro-2-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633902
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]ethanamine
CID 62291138
1-[5-(3-fluoro-4-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940569
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide
CID 55800772
5-(bromomethyl)-2-(3,4-difluorophenoxy)pyridine
CID 107087768
[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633382

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine (CID 80639066) is N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine is CCNCc1ccc(Oc2ccc([N+](=O)[O-])c(F)c2)nc1.
What is the InChIKey of N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine?
The InChIKey is AWFAPOYDVURMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-2-16-8-10-3-6-14(17-9-10)21-11-4-5-13(18(19)20)12(15)7-11/h3-7,9,16H,2,8H2,1H3.
What are the key properties of N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine?
N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine has a molecular weight of 291.28 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 80639066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).