3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal

C10H8F2O2 — CID 169459337

IUPAC3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)cc(F)c1F
InChIInChI=1S/C10H8F2O2/c1-14-9-6-7(3-2-4-13)5-8(11)10(9)12/h2-6H,1H3
InChIKeyWZEMHKAWWNBEEI-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.19
Rot. Bonds3

About 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal

3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal (PubChem CID 169459337) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal
PubChem CID169459337
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)cc(F)c1F
InChIInChI=1S/C10H8F2O2/c1-14-9-6-7(3-2-4-13)5-8(11)10(9)12/h2-6H,1H3
InChIKeyWZEMHKAWWNBEEI-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal?
The IUPAC name of 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal (CID 169459337) is 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal?
The canonical SMILES for 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal is COc1cc(C=CC=O)cc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal?
The InChIKey is WZEMHKAWWNBEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c1-14-9-6-7(3-2-4-13)5-8(11)10(9)12/h2-6H,1H3.
What are the key properties of 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal?
3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal has a molecular weight of 198.17 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 169459337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).