(E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal

C11H7F3N2O — CID 23658813

IUPAC(E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal
SMILESO=C/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)10(15-16-10)9-5-3-8(4-6-9)2-1-7-17/h1-7H/b2-1+
InChIKeyXMRFKLLINXKEFM-OWOJBTEDSA-N
MW240.18 g/mol
LogP3.08
Rot. Bonds3

About (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal

(E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal (PubChem CID 23658813) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal
PubChem CID23658813
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name(E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal
SMILESO=C/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)10(15-16-10)9-5-3-8(4-6-9)2-1-7-17/h1-7H/b2-1+
InChIKeyXMRFKLLINXKEFM-OWOJBTEDSA-N
XLogP3.08
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal (CID 23658813) is (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal is O=C/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal?
The InChIKey is XMRFKLLINXKEFM-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)10(15-16-10)9-5-3-8(4-6-9)2-1-7-17/h1-7H/b2-1+.
What are the key properties of (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal?
(E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal has a molecular weight of 240.18 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal is sourced from PubChem (CID 23658813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).