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

C19H25F3O2 — CID 5353020

IUPACnonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3O2/c1-2-3-4-5-6-7-8-14-24-18(23)13-12-16-10-9-11-17(15-16)19(20,21)22/h9-13,15H,2-8,14H2,1H3/b13-12+
InChIKeyRMUQIZULBDUYGZ-OUKQBFOZSA-N
MW342.40 g/mol
LogP6.01
Rot. Bonds10

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

nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353020) has the molecular formula C19H25F3O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namenonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353020
Molecular FormulaC19H25F3O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Namenonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3O2/c1-2-3-4-5-6-7-8-14-24-18(23)13-12-16-10-9-11-17(15-16)19(20,21)22/h9-13,15H,2-8,14H2,1H3/b13-12+
InChIKeyRMUQIZULBDUYGZ-OUKQBFOZSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353020) is nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is RMUQIZULBDUYGZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H25F3O2/c1-2-3-4-5-6-7-8-14-24-18(23)13-12-16-10-9-11-17(15-16)19(20,21)22/h9-13,15H,2-8,14H2,1H3/b13-12+.
What are the key properties of nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 342.40 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).