4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde

C9H5ClF2O2 — CID 171007851

IUPAC4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)c(C(F)F)cc1Cl
InChIInChI=1S/C9H5ClF2O2/c10-8-2-7(9(11)12)5(3-13)1-6(8)4-14/h1-4,9H
InChIKeyLSRPTFQWKKCPQH-UHFFFAOYSA-N
MW218.59 g/mol
LogP2.90
Rot. Bonds3

About 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde

4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde (PubChem CID 171007851) has the molecular formula C9H5ClF2O2 and a molecular weight of 218.59 g/mol. Its IUPAC name is 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde
PubChem CID171007851
Molecular FormulaC9H5ClF2O2
Molecular Weight218.59 g/mol
Exact Mass217.99
IUPAC Name4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)c(C(F)F)cc1Cl
InChIInChI=1S/C9H5ClF2O2/c10-8-2-7(9(11)12)5(3-13)1-6(8)4-14/h1-4,9H
InChIKeyLSRPTFQWKKCPQH-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.59
LogP ≤ 52.90
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 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde?
The IUPAC name of 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde (CID 171007851) is 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde?
The canonical SMILES for 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde is O=Cc1cc(C=O)c(C(F)F)cc1Cl.
What is the InChIKey of 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde?
The InChIKey is LSRPTFQWKKCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2O2/c10-8-2-7(9(11)12)5(3-13)1-6(8)4-14/h1-4,9H.
What are the key properties of 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde?
4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde has a molecular weight of 218.59 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(difluoromethyl)benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 171007851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).