(E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one

C14H17F2NO — CID 59506838

IUPAC(E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one
SMILESCN/C=C(/C(=O)C(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C14H17F2NO/c1-14(2,3)13(18)10(8-17-4)9-6-5-7-11(15)12(9)16/h5-8,17H,1-4H3/b10-8+
InChIKeyGTIOFTUBUDBRMG-CSKARUKUSA-N
MW253.29 g/mol
LogP3.14
Rot. Bonds3

About (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one

(E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one (PubChem CID 59506838) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one
PubChem CID59506838
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name(E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one
SMILESCN/C=C(/C(=O)C(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C14H17F2NO/c1-14(2,3)13(18)10(8-17-4)9-6-5-7-11(15)12(9)16/h5-8,17H,1-4H3/b10-8+
InChIKeyGTIOFTUBUDBRMG-CSKARUKUSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one?
The IUPAC name of (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one (CID 59506838) is (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one.
What is the SMILES notation for (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one?
The canonical SMILES for (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one is CN/C=C(/C(=O)C(C)(C)C)c1cccc(F)c1F.
What is the InChIKey of (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one?
The InChIKey is GTIOFTUBUDBRMG-CSKARUKUSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-14(2,3)13(18)10(8-17-4)9-6-5-7-11(15)12(9)16/h5-8,17H,1-4H3/b10-8+.
What are the key properties of (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one?
(E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one has a molecular weight of 253.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-difluorophenyl)-4,4-dimethyl-1-(methylamino)pent-1-en-3-one is sourced from PubChem (CID 59506838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).