4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde

C20H18ClF3O — CID 134225442

IUPAC4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
SMILESCc1cc(/C=C/C(c2cc(C)c(Cl)c(C)c2)C(F)(F)F)ccc1C=O
InChIInChI=1S/C20H18ClF3O/c1-12-8-15(4-6-16(12)11-25)5-7-18(20(22,23)24)17-9-13(2)19(21)14(3)10-17/h4-11,18H,1-3H3/b7-5+
InChIKeyIAVGWJADBLAPSM-FNORWQNLSA-N
MW366.81 g/mol
LogP6.44
Rot. Bonds4

About 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde

4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde (PubChem CID 134225442) has the molecular formula C20H18ClF3O and a molecular weight of 366.81 g/mol. Its IUPAC name is 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
PubChem CID134225442
Molecular FormulaC20H18ClF3O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
SMILESCc1cc(/C=C/C(c2cc(C)c(Cl)c(C)c2)C(F)(F)F)ccc1C=O
InChIInChI=1S/C20H18ClF3O/c1-12-8-15(4-6-16(12)11-25)5-7-18(20(22,23)24)17-9-13(2)19(21)14(3)10-17/h4-11,18H,1-3H3/b7-5+
InChIKeyIAVGWJADBLAPSM-FNORWQNLSA-N
XLogP6.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.81
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde?
The IUPAC name of 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde (CID 134225442) is 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde is Cc1cc(/C=C/C(c2cc(C)c(Cl)c(C)c2)C(F)(F)F)ccc1C=O.
What is the InChIKey of 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde?
The InChIKey is IAVGWJADBLAPSM-FNORWQNLSA-N. The full InChI is InChI=1S/C20H18ClF3O/c1-12-8-15(4-6-16(12)11-25)5-7-18(20(22,23)24)17-9-13(2)19(21)14(3)10-17/h4-11,18H,1-3H3/b7-5+.
What are the key properties of 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde?
4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde has a molecular weight of 366.81 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde is sourced from PubChem (CID 134225442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).