(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one

C12H11F3O — CID 103453232

IUPAC(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O/c1-2-3-11(16)8-9-4-6-10(7-5-9)12(13,14)15/h2-7H,8H2,1H3/b3-2+
InChIKeyYGLSSZVUEZMBRL-NSCUHMNNSA-N
MW228.21 g/mol
LogP3.39
Rot. Bonds3

About (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one

(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one (PubChem CID 103453232) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
PubChem CID103453232
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O/c1-2-3-11(16)8-9-4-6-10(7-5-9)12(13,14)15/h2-7H,8H2,1H3/b3-2+
InChIKeyYGLSSZVUEZMBRL-NSCUHMNNSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one?
The IUPAC name of (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one (CID 103453232) is (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one is C/C=C/C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one?
The InChIKey is YGLSSZVUEZMBRL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11F3O/c1-2-3-11(16)8-9-4-6-10(7-5-9)12(13,14)15/h2-7H,8H2,1H3/b3-2+.
What are the key properties of (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one?
(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one has a molecular weight of 228.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one is sourced from PubChem (CID 103453232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).