[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate

C11H9F3O3 — CID 173173507

IUPAC[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate
SMILESO=COC/C=C/c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H9F3O3/c12-11(13,14)17-10-6-2-1-4-9(10)5-3-7-16-8-15/h1-6,8H,7H2/b5-3+
InChIKeyJJDOOESTVZVBTA-HWKANZROSA-N
MW246.18 g/mol
LogP2.77
Rot. Bonds5

About [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate

[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate (PubChem CID 173173507) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate.

Molecular Properties

Compound Name[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate
PubChem CID173173507
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate
SMILESO=COC/C=C/c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H9F3O3/c12-11(13,14)17-10-6-2-1-4-9(10)5-3-7-16-8-15/h1-6,8H,7H2/b5-3+
InChIKeyJJDOOESTVZVBTA-HWKANZROSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate
CID 91093916
N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79592283
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
CID 169457765
2-[2-(trifluoromethoxy)phenyl]ethyl formate
CID 87333917
2-[3-[3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid
CID 140513611
(E)-4-[2-(trifluoromethoxy)phenyl]but-3-en-2-ol
CID 103971309
[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl] formate
CID 173173470
[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate
CID 173173566
[(E)-3-(4-phenylphenyl)prop-2-enyl] formate
CID 140827492
2-amino-3-(trifluoromethoxy)benzaldehyde
CID 22649681
[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 11354226
(E)-1-(3-hydroxyphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 35789245

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate?
The IUPAC name of [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate (CID 173173507) is [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate.
What is the SMILES notation for [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate?
The canonical SMILES for [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate is O=COC/C=C/c1ccccc1OC(F)(F)F.
What is the InChIKey of [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate?
The InChIKey is JJDOOESTVZVBTA-HWKANZROSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-11(13,14)17-10-6-2-1-4-9(10)5-3-7-16-8-15/h1-6,8H,7H2/b5-3+.
What are the key properties of [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate?
[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate has a molecular weight of 246.18 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate is sourced from PubChem (CID 173173507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).