(E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one

C16H12F3NO3S — CID 159636095

IUPAC(E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one
SMILESO=C(C/C=C/c1cccs1)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)14-10-11(6-7-15(14)20(22)23)9-12(21)3-1-4-13-5-2-8-24-13/h1-2,4-8,10H,3,9H2/b4-1+
InChIKeyMPTLLYZOQYWJHV-DAFODLJHSA-N
MW355.34 g/mol
LogP4.89
Rot. Bonds6

About (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one

(E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one (PubChem CID 159636095) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one
PubChem CID159636095
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name(E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one
SMILESO=C(C/C=C/c1cccs1)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)14-10-11(6-7-15(14)20(22)23)9-12(21)3-1-4-13-5-2-8-24-13/h1-2,4-8,10H,3,9H2/b4-1+
InChIKeyMPTLLYZOQYWJHV-DAFODLJHSA-N
XLogP4.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one?
The IUPAC name of (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one (CID 159636095) is (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one.
What is the SMILES notation for (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one?
The canonical SMILES for (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one is O=C(C/C=C/c1cccs1)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one?
The InChIKey is MPTLLYZOQYWJHV-DAFODLJHSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c17-16(18,19)14-10-11(6-7-15(14)20(22)23)9-12(21)3-1-4-13-5-2-8-24-13/h1-2,4-8,10H,3,9H2/b4-1+.
What are the key properties of (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one?
(E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one has a molecular weight of 355.34 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one is sourced from PubChem (CID 159636095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).