(E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal

C10H8F2O — CID 122235585

IUPAC(E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1cc(F)cc(F)c1
InChIInChI=1S/C10H8F2O/c1-7(6-13)2-8-3-9(11)5-10(12)4-8/h2-6H,1H3/b7-2+
InChIKeyDNLJEZZQZREWEO-FARCUNLSSA-N
MW182.17 g/mol
LogP2.57
Rot. Bonds2

About (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal

(E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal (PubChem CID 122235585) has the molecular formula C10H8F2O and a molecular weight of 182.17 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal
PubChem CID122235585
Molecular FormulaC10H8F2O
Molecular Weight182.17 g/mol
Exact Mass182.05
IUPAC Name(E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1cc(F)cc(F)c1
InChIInChI=1S/C10H8F2O/c1-7(6-13)2-8-3-9(11)5-10(12)4-8/h2-6H,1H3/b7-2+
InChIKeyDNLJEZZQZREWEO-FARCUNLSSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 52.57
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 (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal (CID 122235585) is (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal is C/C(C=O)=C\c1cc(F)cc(F)c1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal?
The InChIKey is DNLJEZZQZREWEO-FARCUNLSSA-N. The full InChI is InChI=1S/C10H8F2O/c1-7(6-13)2-8-3-9(11)5-10(12)4-8/h2-6H,1H3/b7-2+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal?
(E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal has a molecular weight of 182.17 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal is sourced from PubChem (CID 122235585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).