N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C12H12F3N3O2 — CID 106231519

IUPACN-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESC#CC(CCC)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O2/c1-3-5-8(4-2)17-9-6-11(12(13,14)15)16-7-10(9)18(19)20/h2,6-8H,3,5H2,1H3,(H,16,17)
InChIKeyWNBAYTSWOGIKDE-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.22
Rot. Bonds5

About N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106231519) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106231519
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC NameN-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESC#CC(CCC)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O2/c1-3-5-8(4-2)17-9-6-11(12(13,14)15)16-7-10(9)18(19)20/h2,6-8H,3,5H2,1H3,(H,16,17)
InChIKeyWNBAYTSWOGIKDE-UHFFFAOYSA-N
XLogP3.22
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106231519) is N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine is C#CC(CCC)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is WNBAYTSWOGIKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-3-5-8(4-2)17-9-6-11(12(13,14)15)16-7-10(9)18(19)20/h2,6-8H,3,5H2,1H3,(H,16,17).
What are the key properties of N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 287.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106231519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).