5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde

C12H6ClF3O3 — CID 121379203

IUPAC5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)o1
InChIInChI=1S/C12H6ClF3O3/c13-9-5-7(10-4-2-8(6-17)18-10)1-3-11(9)19-12(14,15)16/h1-6H
InChIKeyLBMJNBPUSXIAID-UHFFFAOYSA-N
MW290.62 g/mol
LogP4.31
Rot. Bonds3

About 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde

5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde (PubChem CID 121379203) has the molecular formula C12H6ClF3O3 and a molecular weight of 290.62 g/mol. Its IUPAC name is 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
PubChem CID121379203
Molecular FormulaC12H6ClF3O3
Molecular Weight290.62 g/mol
Exact Mass290.00
IUPAC Name5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)o1
InChIInChI=1S/C12H6ClF3O3/c13-9-5-7(10-4-2-8(6-17)18-10)1-3-11(9)19-12(14,15)16/h1-6H
InChIKeyLBMJNBPUSXIAID-UHFFFAOYSA-N
XLogP4.31
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde (CID 121379203) is 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)o1.
What is the InChIKey of 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde?
The InChIKey is LBMJNBPUSXIAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3O3/c13-9-5-7(10-4-2-8(6-17)18-10)1-3-11(9)19-12(14,15)16/h1-6H.
What are the key properties of 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde?
5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde has a molecular weight of 290.62 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(trifluoromethoxy)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 121379203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).