4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde

C15H12F2O — CID 89139650

IUPAC4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccccc1C(F)F
InChIInChI=1S/C15H12F2O/c1-10-8-11(9-18)6-7-12(10)13-4-2-3-5-14(13)15(16)17/h2-9,15H,1H3
InChIKeySLNABNUVRONFDB-UHFFFAOYSA-N
MW246.26 g/mol
LogP4.41
Rot. Bonds3

About 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde

4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde (PubChem CID 89139650) has the molecular formula C15H12F2O and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
PubChem CID89139650
Molecular FormulaC15H12F2O
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccccc1C(F)F
InChIInChI=1S/C15H12F2O/c1-10-8-11(9-18)6-7-12(10)13-4-2-3-5-14(13)15(16)17/h2-9,15H,1H3
InChIKeySLNABNUVRONFDB-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 54.41
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-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde?
The IUPAC name of 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde (CID 89139650) is 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1-c1ccccc1C(F)F.
What is the InChIKey of 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde?
The InChIKey is SLNABNUVRONFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O/c1-10-8-11(9-18)6-7-12(10)13-4-2-3-5-14(13)15(16)17/h2-9,15H,1H3.
What are the key properties of 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde?
4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde has a molecular weight of 246.26 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde is sourced from PubChem (CID 89139650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).