4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene

C21H22F4 — CID 59937269

IUPAC4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene
SMILESC=C(CF)C(c1ccc(C)c(C)c1)(c1ccc(C)c(C)c1)C(F)(F)F
InChIInChI=1S/C21H22F4/c1-13-6-8-18(10-15(13)3)20(17(5)12-22,21(23,24)25)19-9-7-14(2)16(4)11-19/h6-11H,5,12H2,1-4H3
InChIKeyHNXUENXMPDBUSA-UHFFFAOYSA-N
MW350.40 g/mol
LogP6.29
Rot. Bonds4

About 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene

4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene (PubChem CID 59937269) has the molecular formula C21H22F4 and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene
PubChem CID59937269
Molecular FormulaC21H22F4
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Name4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene
SMILESC=C(CF)C(c1ccc(C)c(C)c1)(c1ccc(C)c(C)c1)C(F)(F)F
InChIInChI=1S/C21H22F4/c1-13-6-8-18(10-15(13)3)20(17(5)12-22,21(23,24)25)19-9-7-14(2)16(4)11-19/h6-11H,5,12H2,1-4H3
InChIKeyHNXUENXMPDBUSA-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene (CID 59937269) is 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene is C=C(CF)C(c1ccc(C)c(C)c1)(c1ccc(C)c(C)c1)C(F)(F)F.
What is the InChIKey of 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene?
The InChIKey is HNXUENXMPDBUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4/c1-13-6-8-18(10-15(13)3)20(17(5)12-22,21(23,24)25)19-9-7-14(2)16(4)11-19/h6-11H,5,12H2,1-4H3.
What are the key properties of 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene?
4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene has a molecular weight of 350.40 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene is sourced from PubChem (CID 59937269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).