3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal

C10H6F4O2 — CID 169459810

IUPAC3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C10H6F4O2/c11-8-6-7(2-1-5-15)3-4-9(8)16-10(12,13)14/h1-6H
InChIKeyCEGFKFZDWXLLCD-UHFFFAOYSA-N
MW234.15 g/mol
LogP2.94
Rot. Bonds3

About 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal

3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal (PubChem CID 169459810) has the molecular formula C10H6F4O2 and a molecular weight of 234.15 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
PubChem CID169459810
Molecular FormulaC10H6F4O2
Molecular Weight234.15 g/mol
Exact Mass234.03
IUPAC Name3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C10H6F4O2/c11-8-6-7(2-1-5-15)3-4-9(8)16-10(12,13)14/h1-6H
InChIKeyCEGFKFZDWXLLCD-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.94
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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Related Compounds

(Z)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 170877218
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
5-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-enoic acid
CID 171372582
3-[5-hydroxy-2-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459783
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
CID 174513039
(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134620145
(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 160530317
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal
CID 145218910
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal (CID 169459810) is 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal is O=CC=Cc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal?
The InChIKey is CEGFKFZDWXLLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O2/c11-8-6-7(2-1-5-15)3-4-9(8)16-10(12,13)14/h1-6H.
What are the key properties of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal?
3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal has a molecular weight of 234.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 169459810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).