3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal

C10H5Cl2F3O — CID 154069384

IUPAC3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal
SMILESO=CC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O/c11-7-3-6(4-8(12)5-7)9(1-2-16)10(13,14)15/h1-5H
InChIKeyYYWBYMRGUVCLNE-UHFFFAOYSA-N
MW269.05 g/mol
LogP4.14
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal

3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal (PubChem CID 154069384) has the molecular formula C10H5Cl2F3O and a molecular weight of 269.05 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal
PubChem CID154069384
Molecular FormulaC10H5Cl2F3O
Molecular Weight269.05 g/mol
Exact Mass267.97
IUPAC Name3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal
SMILESO=CC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O/c11-7-3-6(4-8(12)5-7)9(1-2-16)10(13,14)15/h1-5H
InChIKeyYYWBYMRGUVCLNE-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 54.14
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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Related Compounds

2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
(E)-4,4,4-trifluoro-3-(4-hydroxyphenyl)but-2-enal
CID 115029399
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
CID 131737199
(E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal
CID 115040538
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 161498560
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012
4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide
CID 140660435
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene
CID 126607284
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
CID 68519479

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal?
The IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal (CID 154069384) is 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal is O=CC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal?
The InChIKey is YYWBYMRGUVCLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3O/c11-7-3-6(4-8(12)5-7)9(1-2-16)10(13,14)15/h1-5H.
What are the key properties of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal?
3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal has a molecular weight of 269.05 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal is sourced from PubChem (CID 154069384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).