(E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one

C15H20F2N2O2 — CID 161356801

IUPAC(E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
SMILESCCOc1ccnc(NCCCC(=O)/C=C/C(C)(F)F)c1
InChIInChI=1S/C15H20F2N2O2/c1-3-21-13-7-10-19-14(11-13)18-9-4-5-12(20)6-8-15(2,16)17/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,19)/b8-6+
InChIKeyVOQPNAFZYKFUMB-SOFGYWHQSA-N
MW298.33 g/mol
LogP3.45
Rot. Bonds9

About (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one

(E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one (PubChem CID 161356801) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one.

Molecular Properties

Compound Name(E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
PubChem CID161356801
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
SMILESCCOc1ccnc(NCCCC(=O)/C=C/C(C)(F)F)c1
InChIInChI=1S/C15H20F2N2O2/c1-3-21-13-7-10-19-14(11-13)18-9-4-5-12(20)6-8-15(2,16)17/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,19)/b8-6+
InChIKeyVOQPNAFZYKFUMB-SOFGYWHQSA-N
XLogP3.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-1-[(2-ethoxy-4-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
CID 157312807
(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one
CID 158639346
(E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one
CID 157249590
4-[(4-methyl-2-pyridinyl)amino]-N-prop-2-enylbutanamide
CID 162756422
methyl 5-[(4-methyl-2-pyridinyl)amino]pentanoate
CID 162756210
4-[2-(2-methoxyethoxy)ethoxy]-N-propylpyridin-2-amine
CID 104568201
4-(3,4-diethoxyanilino)-N-methylbutanamide
CID 63890112
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339
ethyl 3-[[2-(ethylamino)-4-pyridinyl]amino]propanoate
CID 113367744
2-(3-propoxypropylamino)pyridine-4-carboxylic acid
CID 82943913
2-(2-ethoxyethylamino)pyridine-4-carboxylic acid
CID 43591505
ethyl 3-methyl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-2-carboxylate
CID 162721731

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one?
The IUPAC name of (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one (CID 161356801) is (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one.
What is the SMILES notation for (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one?
The canonical SMILES for (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one is CCOc1ccnc(NCCCC(=O)/C=C/C(C)(F)F)c1.
What is the InChIKey of (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one?
The InChIKey is VOQPNAFZYKFUMB-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-3-21-13-7-10-19-14(11-13)18-9-4-5-12(20)6-8-15(2,16)17/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,19)/b8-6+.
What are the key properties of (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one?
(E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one has a molecular weight of 298.33 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one is sourced from PubChem (CID 161356801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).