4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal

C11H8ClF3O — CID 170482954

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3O/c12-10-7-9(11(13,14)15)5-4-8(10)3-1-2-6-16/h1,3-7H,2H2
InChIKeySFBIHTITVJCZQK-UHFFFAOYSA-N
MW248.63 g/mol
LogP3.96
Rot. Bonds3

About 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal

4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal (PubChem CID 170482954) has the molecular formula C11H8ClF3O and a molecular weight of 248.63 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal
PubChem CID170482954
Molecular FormulaC11H8ClF3O
Molecular Weight248.63 g/mol
Exact Mass248.02
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3O/c12-10-7-9(11(13,14)15)5-4-8(10)3-1-2-6-16/h1,3-7H,2H2
InChIKeySFBIHTITVJCZQK-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.63
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromoprop-1-enyl)-2-chloro-4-(trifluoromethyl)benzene
CID 169476529
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170799023
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
4-(4-amino-2-chlorophenyl)but-3-enal
CID 170481538
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235
3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482778
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169463994
2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde
CID 169455997
5-[(Z)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 50942903
benzyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170495162
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007
4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal
CID 170482343

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal (CID 170482954) is 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal is O=CCC=Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal?
The InChIKey is SFBIHTITVJCZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O/c12-10-7-9(11(13,14)15)5-4-8(10)3-1-2-6-16/h1,3-7H,2H2.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal?
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal has a molecular weight of 248.63 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal is sourced from PubChem (CID 170482954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).