(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one

C16H13F3OS — CID 19561482

IUPAC(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
SMILESO=C(/C=C/CC(F)(F)F)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C16H13F3OS/c17-16(18,19)10-4-7-14(20)15-9-8-13(21-15)11-12-5-2-1-3-6-12/h1-9H,10-11H2/b7-4+
InChIKeyVYGFNIVZXFKTTB-QPJJXVBHSA-N
MW310.34 g/mol
LogP5.03
Rot. Bonds5

About (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one (PubChem CID 19561482) has the molecular formula C16H13F3OS and a molecular weight of 310.34 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
PubChem CID19561482
Molecular FormulaC16H13F3OS
Molecular Weight310.34 g/mol
Exact Mass310.06
IUPAC Name(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
SMILESO=C(/C=C/CC(F)(F)F)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C16H13F3OS/c17-16(18,19)10-4-7-14(20)15-9-8-13(21-15)11-12-5-2-1-3-6-12/h1-9H,10-11H2/b7-4+
InChIKeyVYGFNIVZXFKTTB-QPJJXVBHSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 19563052
5-benzylthiophene-2-carbonyl chloride
CID 175504099
(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561490
(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19561498
(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one
CID 19561383
(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 19561333
1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
CID 59961636
4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69139199
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561435
1-[5-[[benzyl(methyl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone
CID 25023811
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561428
(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563046

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one (CID 19561482) is (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one is O=C(/C=C/CC(F)(F)F)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
The InChIKey is VYGFNIVZXFKTTB-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13F3OS/c17-16(18,19)10-4-7-14(20)15-9-8-13(21-15)11-12-5-2-1-3-6-12/h1-9H,10-11H2/b7-4+.
What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one has a molecular weight of 310.34 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one is sourced from PubChem (CID 19561482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).