(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one

C14H18F3N3O — CID 25148553

IUPAC(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one
SMILESCC(C)CC/C(=C\C(=O)C(F)(F)F)Nc1cccnc1N
InChIInChI=1S/C14H18F3N3O/c1-9(2)5-6-10(8-12(21)14(15,16)17)20-11-4-3-7-19-13(11)18/h3-4,7-9,20H,5-6H2,1-2H3,(H2,18,19)/b10-8+
InChIKeyRCXINCPJXUBXNQ-CSKARUKUSA-N
MW301.31 g/mol
LogP3.53
Rot. Bonds6

About (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one

(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one (PubChem CID 25148553) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one
PubChem CID25148553
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one
SMILESCC(C)CC/C(=C\C(=O)C(F)(F)F)Nc1cccnc1N
InChIInChI=1S/C14H18F3N3O/c1-9(2)5-6-10(8-12(21)14(15,16)17)20-11-4-3-7-19-13(11)18/h3-4,7-9,20H,5-6H2,1-2H3,(H2,18,19)/b10-8+
InChIKeyRCXINCPJXUBXNQ-CSKARUKUSA-N
XLogP3.53
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one with MolForge

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Related Compounds

(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one
CID 25148475
N-(2-amino-3-pyridinyl)-3,3-dicyclopropyl-2-methylpropanamide
CID 166898385
N-(2-amino-3-pyridinyl)propanamide
CID 174521549
2-(2-amino-3-pyridinyl)-1-(3-amino-2-pyridinyl)ethanone
CID 116613939
(Z)-1,1,1-trifluoro-4-(pyridin-2-ylamino)pent-3-en-2-one
CID 7084676
3-[(2-amino-3-pyridinyl)amino]butan-1-ol
CID 104540669
N-(2-aminophenyl)-4-[methyl(3-methylbutyl)amino]butanamide
CID 61425903
3-amino-N-(3-phenylbutyl)pyridine-2-carboxamide
CID 104742250
3-N-propan-2-ylpyridine-2,3-diamine
CID 58213244
(2R)-2-[(3-amino-2-pyridinyl)oxy]-6,6,6-trifluorohexan-3-one
CID 148586069
2-[(2-amino-3-pyridinyl)amino]-2-methylpropanamide
CID 104540232
3-amino-N-(2-phenylpropyl)pyridine-2-carboxamide
CID 104742039

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one?
The IUPAC name of (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one (CID 25148553) is (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one.
What is the SMILES notation for (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one?
The canonical SMILES for (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one is CC(C)CC/C(=C\C(=O)C(F)(F)F)Nc1cccnc1N.
What is the InChIKey of (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one?
The InChIKey is RCXINCPJXUBXNQ-CSKARUKUSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-9(2)5-6-10(8-12(21)14(15,16)17)20-11-4-3-7-19-13(11)18/h3-4,7-9,20H,5-6H2,1-2H3,(H2,18,19)/b10-8+.
What are the key properties of (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one?
(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one has a molecular weight of 301.31 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-7-methyloct-3-en-2-one is sourced from PubChem (CID 25148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).