2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde

C10H5F5O2 — CID 171027927

IUPAC2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde
SMILESO=Cc1cc(C(F)F)c(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H5F5O2/c11-9(12)6-1-5(3-16)2-8(7(6)4-17)10(13,14)15/h1-4,9H
InChIKeyJYSBGQNLFJQUPT-UHFFFAOYSA-N
MW252.14 g/mol
LogP3.27
Rot. Bonds3

About 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde

2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde (PubChem CID 171027927) has the molecular formula C10H5F5O2 and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde.

Molecular Properties

Compound Name2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde
PubChem CID171027927
Molecular FormulaC10H5F5O2
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Name2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde
SMILESO=Cc1cc(C(F)F)c(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H5F5O2/c11-9(12)6-1-5(3-16)2-8(7(6)4-17)10(13,14)15/h1-4,9H
InChIKeyJYSBGQNLFJQUPT-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde?
The IUPAC name of 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde (CID 171027927) is 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde.
What is the SMILES notation for 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde?
The canonical SMILES for 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde is O=Cc1cc(C(F)F)c(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde?
The InChIKey is JYSBGQNLFJQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O2/c11-9(12)6-1-5(3-16)2-8(7(6)4-17)10(13,14)15/h1-4,9H.
What are the key properties of 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde?
2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde has a molecular weight of 252.14 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde is sourced from PubChem (CID 171027927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).