3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal

C11H8F4O3 — CID 169460078

IUPAC3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C11H8F4O3/c12-10(13)17-8-4-3-7(2-1-5-16)6-9(8)18-11(14)15/h1-6,10-11H
InChIKeySYKCJTPGBUKNIO-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.10
Rot. Bonds6

About 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal

3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal (PubChem CID 169460078) has the molecular formula C11H8F4O3 and a molecular weight of 264.17 g/mol. Its IUPAC name is 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
PubChem CID169460078
Molecular FormulaC11H8F4O3
Molecular Weight264.17 g/mol
Exact Mass264.04
IUPAC Name3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C11H8F4O3/c12-10(13)17-8-4-3-7(2-1-5-16)6-9(8)18-11(14)15/h1-6,10-11H
InChIKeySYKCJTPGBUKNIO-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.10
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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Related Compounds

3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal
CID 169459540
3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal
CID 173241052
4-(3-chloroprop-1-enyl)-2-(difluoromethoxy)-1-methoxybenzene
CID 79334494
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459810
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
4-bromo-3-(difluoromethoxy)benzaldehyde
CID 170359480
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal?
The IUPAC name of 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal (CID 169460078) is 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal.
What is the SMILES notation for 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal?
The canonical SMILES for 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal is O=CC=Cc1ccc(OC(F)F)c(OC(F)F)c1.
What is the InChIKey of 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal?
The InChIKey is SYKCJTPGBUKNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O3/c12-10(13)17-8-4-3-7(2-1-5-16)6-9(8)18-11(14)15/h1-6,10-11H.
What are the key properties of 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal?
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal has a molecular weight of 264.17 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 169460078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).