phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate

C16H11F3O2 — CID 122188870

IUPACphenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)14-9-5-4-6-12(14)10-11-15(20)21-13-7-2-1-3-8-13/h1-11H/b11-10+
InChIKeyCBRQKCRTXWENJV-ZHACJKMWSA-N
MW292.26 g/mol
LogP4.32
Rot. Bonds3

About phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate

phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 122188870) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID122188870
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Namephenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)14-9-5-4-6-12(14)10-11-15(20)21-13-7-2-1-3-8-13/h1-11H/b11-10+
InChIKeyCBRQKCRTXWENJV-ZHACJKMWSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
CID 54280908
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
CID 68874990
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine
CID 174544050
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
2-[[2-(trifluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015748
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate (CID 122188870) is phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccccc1C(F)(F)F)Oc1ccccc1.
What is the InChIKey of phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is CBRQKCRTXWENJV-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-16(18,19)14-9-5-4-6-12(14)10-11-15(20)21-13-7-2-1-3-8-13/h1-11H/b11-10+.
What are the key properties of phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 292.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 122188870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).