4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium

C13H18F2N3O2+ — CID 152897798

IUPAC4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium
SMILESCOc1cc(NCC[NH2+]C(=O)C=CC(C)(F)F)ccn1
InChIInChI=1S/C13H17F2N3O2/c1-13(14,15)5-3-11(19)17-8-7-16-10-4-6-18-12(9-10)20-2/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,19)/p+1
InChIKeyUESQHGVVIKYBST-UHFFFAOYSA-O
MW286.30 g/mol
LogP0.80
Rot. Bonds7

About 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium

4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium (PubChem CID 152897798) has the molecular formula C13H18F2N3O2+ and a molecular weight of 286.30 g/mol. Its IUPAC name is 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium.

Molecular Properties

Compound Name4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium
PubChem CID152897798
Molecular FormulaC13H18F2N3O2+
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium
SMILESCOc1cc(NCC[NH2+]C(=O)C=CC(C)(F)F)ccn1
InChIInChI=1S/C13H17F2N3O2/c1-13(14,15)5-3-11(19)17-8-7-16-10-4-6-18-12(9-10)20-2/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,19)/p+1
InChIKeyUESQHGVVIKYBST-UHFFFAOYSA-O
XLogP0.80
TPSA67.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium with MolForge

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Related Compounds

(E)-1-[(2-ethoxy-4-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
CID 157312807
2-[(2-methoxy-4-pyridinyl)amino]ethyl carbamate
CID 83205251
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
N-(2,2-dimethylbutyl)-2-methoxypyridin-4-amine
CID 103462625
N'-(2-methoxy-4-pyridinyl)pentane-1,5-diamine
CID 107323427
2-methoxy-N-(2-methoxy-4-pyridinyl)acetamide
CID 130524601
N-[2-(cyclopenten-1-yl)ethyl]-2-methoxypyridin-4-amine
CID 106177618
1-(dimethylamino)-3-[(2-methoxy-4-pyridinyl)amino]-2-methylpropan-2-ol
CID 106145654
2,2-diethyl-N'-(2-methoxy-4-pyridinyl)propane-1,3-diamine
CID 106252050
3-N-(2-methoxy-4-pyridinyl)-4,4-dimethylpentane-1,3-diamine
CID 106357770
2-fluoro-N-(2-methoxy-4-pyridinyl)-3-(trifluoromethyl)benzamide
CID 172774529
(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one
CID 158639346

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium?
The IUPAC name of 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium (CID 152897798) is 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium.
What is the SMILES notation for 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium?
The canonical SMILES for 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium is COc1cc(NCC[NH2+]C(=O)C=CC(C)(F)F)ccn1.
What is the InChIKey of 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium?
The InChIKey is UESQHGVVIKYBST-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17F2N3O2/c1-13(14,15)5-3-11(19)17-8-7-16-10-4-6-18-12(9-10)20-2/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,19)/p+1.
What are the key properties of 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium?
4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium has a molecular weight of 286.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium is sourced from PubChem (CID 152897798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).