2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene

C14H10ClF3S — CID 162535681

IUPAC2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene
SMILESFC(F)(F)/C=C/C(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C14H10ClF3S/c15-11-5-3-10(4-6-11)12(7-8-14(16,17)18)13-2-1-9-19-13/h1-9,12H/b8-7+
InChIKeyDBDIHWRQMIMSSF-BQYQJAHWSA-N
MW302.75 g/mol
LogP5.65
Rot. Bonds3

About 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene

2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene (PubChem CID 162535681) has the molecular formula C14H10ClF3S and a molecular weight of 302.75 g/mol. Its IUPAC name is 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene.

Molecular Properties

Compound Name2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene
PubChem CID162535681
Molecular FormulaC14H10ClF3S
Molecular Weight302.75 g/mol
Exact Mass302.01
IUPAC Name2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene
SMILESFC(F)(F)/C=C/C(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C14H10ClF3S/c15-11-5-3-10(4-6-11)12(7-8-14(16,17)18)13-2-1-9-19-13/h1-9,12H/b8-7+
InChIKeyDBDIHWRQMIMSSF-BQYQJAHWSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.75
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene?
The IUPAC name of 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene (CID 162535681) is 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene.
What is the SMILES notation for 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene?
The canonical SMILES for 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene is FC(F)(F)/C=C/C(c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene?
The InChIKey is DBDIHWRQMIMSSF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H10ClF3S/c15-11-5-3-10(4-6-11)12(7-8-14(16,17)18)13-2-1-9-19-13/h1-9,12H/b8-7+.
What are the key properties of 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene?
2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene has a molecular weight of 302.75 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene is sourced from PubChem (CID 162535681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).