(E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one

C13H16FNO — CID 2188211

IUPAC(E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c1-13(2,3)12(16)8-9-15-11-6-4-10(14)5-7-11/h4-9,15H,1-3H3/b9-8+
InChIKeyLGZIHYQANMUSCW-CMDGGOBGSA-N
MW221.28 g/mol
LogP3.37
Rot. Bonds3

About (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one

(E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one (PubChem CID 2188211) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one
PubChem CID2188211
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name(E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO/c1-13(2,3)12(16)8-9-15-11-6-4-10(14)5-7-11/h4-9,15H,1-3H3/b9-8+
InChIKeyLGZIHYQANMUSCW-CMDGGOBGSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.37
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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Related Compounds

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CID 600947
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CID 889658
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CID 1711910
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CID 2190180
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CID 549453
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CID 5630271
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CID 44272405
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CID 872800
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one (CID 2188211) is (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/Nc1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
The InChIKey is LGZIHYQANMUSCW-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2,3)12(16)8-9-15-11-6-4-10(14)5-7-11/h4-9,15H,1-3H3/b9-8+.
What are the key properties of (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
(E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one has a molecular weight of 221.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluoroanilino)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 2188211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).