methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C11H9F3O2 — CID 53421330

IUPACmethyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-7H,1H3
InChIKeyYUEFITCWDISQAO-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.89
Rot. Bonds2

About methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 53421330) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID53421330
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Namemethyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-7H,1H3
InChIKeyYUEFITCWDISQAO-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 53421330) is methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is YUEFITCWDISQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-7H,1H3.
What are the key properties of methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 230.19 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 53421330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).