methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate

C12H11F3O2 — CID 12024203

IUPACmethyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)C/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-17-11(16)4-2-3-9-5-7-10(8-6-9)12(13,14)15/h2-3,5-8H,4H2,1H3/b3-2+
InChIKeyVNUSVSWYEOHNNI-NSCUHMNNSA-N
MW244.21 g/mol
LogP3.28
Rot. Bonds3

About methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate

methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 12024203) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID12024203
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Namemethyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)C/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-17-11(16)4-2-3-9-5-7-10(8-6-9)12(13,14)15/h2-3,5-8H,4H2,1H3/b3-2+
InChIKeyVNUSVSWYEOHNNI-NSCUHMNNSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate (CID 12024203) is methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate is COC(=O)C/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is VNUSVSWYEOHNNI-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-17-11(16)4-2-3-9-5-7-10(8-6-9)12(13,14)15/h2-3,5-8H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 244.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 12024203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).