(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

(2Z)-2-[(3-fluoroanilino)methylidene]cyclopentan-1-one
CID 7472265
3-[(3-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 740793
2-Cyclohexen-1-one, 3-((2-fluorophenyl)amino)-5,5-dimethyl-
CID 685191
(E)-1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one
CID 2187659
3-[(4-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 600947
1-[4-(Dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one
CID 889658
(E)-4-[4-(dimethylamino)anilino]-1,1,1-trifluorobut-3-en-2-one
CID 1711910
N-(4-{[(1E)-4,4-dimethyl-3-oxopent-1-en-1-yl]amino}phenyl)acetamide
CID 2190180
3-(2,4-Difluoroanilino)-5,5-dimethyl-1-cyclohex-2-enone
CID 549453
3-Oxo-1-(phenylamino)-4,4,4-trifluorobut-1-ene
CID 5630271
3-Anilino-4-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 44272405
3-[(3,4-Difluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 872800

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).