4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde

C15H10ClF3O — CID 102755539

IUPAC4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
SMILESCc1cc(C(F)(F)F)ccc1-c1cc(Cl)ccc1C=O
InChIInChI=1S/C15H10ClF3O/c1-9-6-11(15(17,18)19)3-5-13(9)14-7-12(16)4-2-10(14)8-20/h2-8H,1H3
InChIKeyMDWHIVYOCZTPKI-UHFFFAOYSA-N
MW298.69 g/mol
LogP5.15
Rot. Bonds2

About 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde

4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde (PubChem CID 102755539) has the molecular formula C15H10ClF3O and a molecular weight of 298.69 g/mol. Its IUPAC name is 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
PubChem CID102755539
Molecular FormulaC15H10ClF3O
Molecular Weight298.69 g/mol
Exact Mass298.04
IUPAC Name4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
SMILESCc1cc(C(F)(F)F)ccc1-c1cc(Cl)ccc1C=O
InChIInChI=1S/C15H10ClF3O/c1-9-6-11(15(17,18)19)3-5-13(9)14-7-12(16)4-2-10(14)8-20/h2-8H,1H3
InChIKeyMDWHIVYOCZTPKI-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.69
LogP ≤ 55.15
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-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
The IUPAC name of 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde (CID 102755539) is 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
The canonical SMILES for 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde is Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
The InChIKey is MDWHIVYOCZTPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O/c1-9-6-11(15(17,18)19)3-5-13(9)14-7-12(16)4-2-10(14)8-20/h2-8H,1H3.
What are the key properties of 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde has a molecular weight of 298.69 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde is sourced from PubChem (CID 102755539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).