1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene

C18H16ClF3 — CID 122213084

IUPAC1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene
SMILESCc1ccc(C(/C=C/C(F)(F)F)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C18H16ClF3/c1-12-3-8-16(13(2)11-12)17(9-10-18(20,21)22)14-4-6-15(19)7-5-14/h3-11,17H,1-2H3/b10-9+
InChIKeyKSAUPEZRBDLKHI-MDZDMXLPSA-N
MW324.77 g/mol
LogP6.21
Rot. Bonds3

About 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene

1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene (PubChem CID 122213084) has the molecular formula C18H16ClF3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene
PubChem CID122213084
Molecular FormulaC18H16ClF3
Molecular Weight324.77 g/mol
Exact Mass324.09
IUPAC Name1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene
SMILESCc1ccc(C(/C=C/C(F)(F)F)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C18H16ClF3/c1-12-3-8-16(13(2)11-12)17(9-10-18(20,21)22)14-4-6-15(19)7-5-14/h3-11,17H,1-2H3/b10-9+
InChIKeyKSAUPEZRBDLKHI-MDZDMXLPSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.77
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-(2,4-dimethylphenyl)methanamine
CID 43198498
(1R)-1-(4-chlorophenyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 81352684
1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene
CID 63430183
2-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]thiophene
CID 162535681
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
4-chloro-N-[1-(2,4-dimethylphenyl)ethyl]aniline
CID 43097496
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55199902
1,3-dichloro-2-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-5-methylbenzene
CID 20641462
1-(3,4-difluorophenyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 43680989
(2,4-dimethylphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 62801842
N-[1-(2,4-dichlorophenyl)ethyl]-1-(2,4-dimethylphenyl)ethanamine
CID 43105207
(3,5-dichlorophenyl)-(2,4-dimethylphenyl)methanamine
CID 43096001

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene (CID 122213084) is 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene is Cc1ccc(C(/C=C/C(F)(F)F)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene?
The InChIKey is KSAUPEZRBDLKHI-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16ClF3/c1-12-3-8-16(13(2)11-12)17(9-10-18(20,21)22)14-4-6-15(19)7-5-14/h3-11,17H,1-2H3/b10-9+.
What are the key properties of 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene?
1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene has a molecular weight of 324.77 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4-dimethylbenzene is sourced from PubChem (CID 122213084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).