[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine

C13H10F3N3O3 — CID 134330355

IUPAC[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine
SMILESNCc1cc(Oc2cccc([N+](=O)[O-])c2)nc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)11-4-8(7-17)5-12(18-11)22-10-3-1-2-9(6-10)19(20)21/h1-6H,7,17H2
InChIKeyIGILTZIBZALUAO-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.26
Rot. Bonds4

About [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine

[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine (PubChem CID 134330355) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine
PubChem CID134330355
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine
SMILESNCc1cc(Oc2cccc([N+](=O)[O-])c2)nc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)11-4-8(7-17)5-12(18-11)22-10-3-1-2-9(6-10)19(20)21/h1-6H,7,17H2
InChIKeyIGILTZIBZALUAO-UHFFFAOYSA-N
XLogP3.26
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.26
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

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 122516902
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-hydroxybenzamide
CID 122516842
2-(3-nitrophenoxy)-4-(trifluoromethyl)pyrimidine
CID 31535269
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 122516915
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
CID 139297566
methyl (3R)-3-[[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pent-4-ynoate;hydrochloride
CID 140828487
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 122516975
4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80870461
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
4-fluoro-6-(3-nitrophenoxy)pyrimidine
CID 115416148
8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 137353389

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine?
The IUPAC name of [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine (CID 134330355) is [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine.
What is the SMILES notation for [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine?
The canonical SMILES for [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine is NCc1cc(Oc2cccc([N+](=O)[O-])c2)nc(C(F)(F)F)c1.
What is the InChIKey of [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine?
The InChIKey is IGILTZIBZALUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-13(15,16)11-4-8(7-17)5-12(18-11)22-10-3-1-2-9(6-10)19(20)21/h1-6H,7,17H2.
What are the key properties of [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine?
[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine has a molecular weight of 313.24 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine is sourced from PubChem (CID 134330355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).