(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one

C14H9F3O — CID 101484406

IUPAC(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
SMILESO=C(/C=C/C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C14H9F3O/c15-14(16,17)9-8-13(18)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H/b9-8+
InChIKeyIQVCDQKBFKSDJS-CMDGGOBGSA-N
MW250.22 g/mol
LogP4.14
Rot. Bonds2

About (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one

(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one (PubChem CID 101484406) has the molecular formula C14H9F3O and a molecular weight of 250.22 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
PubChem CID101484406
Molecular FormulaC14H9F3O
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
SMILESO=C(/C=C/C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C14H9F3O/c15-14(16,17)9-8-13(18)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H/b9-8+
InChIKeyIQVCDQKBFKSDJS-CMDGGOBGSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(tert-butylamino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582610
(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
CID 125476147
2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
CID 175439147
(2E,4Z)-1-naphthalen-1-ylhepta-2,4-dien-1-one
CID 139259985
2-hydroxyimino-1-naphthalen-1-ylethanone
CID 72672439
2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
2-diazo-1-naphthalen-1-ylethanone
CID 73176926
(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one
CID 122385874
(E)-3-(3-fluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126184239
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one (CID 101484406) is (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one is O=C(/C=C/C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one?
The InChIKey is IQVCDQKBFKSDJS-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H9F3O/c15-14(16,17)9-8-13(18)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H/b9-8+.
What are the key properties of (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one?
(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one has a molecular weight of 250.22 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one is sourced from PubChem (CID 101484406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).