2-[3-(trifluoromethyl)phenyl]prop-2-enal

C10H7F3O — CID 117266827

IUPAC2-[3-(trifluoromethyl)phenyl]prop-2-enal
SMILESC=C(C=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3O/c1-7(6-14)8-3-2-4-9(5-8)10(11,12)13/h2-6H,1H2
InChIKeyDIFREVRQVNMPKW-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.92
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]prop-2-enal

2-[3-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 117266827) has the molecular formula C10H7F3O and a molecular weight of 200.16 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]prop-2-enal
PubChem CID117266827
Molecular FormulaC10H7F3O
Molecular Weight200.16 g/mol
Exact Mass200.04
IUPAC Name2-[3-(trifluoromethyl)phenyl]prop-2-enal
SMILESC=C(C=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3O/c1-7(6-14)8-3-2-4-9(5-8)10(11,12)13/h2-6H,1H2
InChIKeyDIFREVRQVNMPKW-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]prop-2-enal?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]prop-2-enal (CID 117266827) is 2-[3-(trifluoromethyl)phenyl]prop-2-enal.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]prop-2-enal?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]prop-2-enal is C=C(C=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]prop-2-enal?
The InChIKey is DIFREVRQVNMPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O/c1-7(6-14)8-3-2-4-9(5-8)10(11,12)13/h2-6H,1H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]prop-2-enal?
2-[3-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 200.16 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 117266827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).