5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde

C18H7F7O3 — CID 169335848

IUPAC5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(F)c(F)c2Oc2c(F)cc(C(F)(F)F)cc2F)o1
InChIInChI=1S/C18H7F7O3/c19-11-3-2-10(14-4-1-9(7-26)27-14)16(15(11)22)28-17-12(20)5-8(6-13(17)21)18(23,24)25/h1-7H
InChIKeyDJBHEDZZSNVRNJ-UHFFFAOYSA-N
MW404.24 g/mol
LogP6.13
Rot. Bonds4

About 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde

5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde (PubChem CID 169335848) has the molecular formula C18H7F7O3 and a molecular weight of 404.24 g/mol. Its IUPAC name is 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde
PubChem CID169335848
Molecular FormulaC18H7F7O3
Molecular Weight404.24 g/mol
Exact Mass404.03
IUPAC Name5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(F)c(F)c2Oc2c(F)cc(C(F)(F)F)cc2F)o1
InChIInChI=1S/C18H7F7O3/c19-11-3-2-10(14-4-1-9(7-26)27-14)16(15(11)22)28-17-12(20)5-8(6-13(17)21)18(23,24)25/h1-7H
InChIKeyDJBHEDZZSNVRNJ-UHFFFAOYSA-N
XLogP6.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.24
LogP ≤ 56.13
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-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde (CID 169335848) is 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(F)c(F)c2Oc2c(F)cc(C(F)(F)F)cc2F)o1.
What is the InChIKey of 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde?
The InChIKey is DJBHEDZZSNVRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F7O3/c19-11-3-2-10(14-4-1-9(7-26)27-14)16(15(11)22)28-17-12(20)5-8(6-13(17)21)18(23,24)25/h1-7H.
What are the key properties of 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde?
5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde has a molecular weight of 404.24 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3,4-difluorophenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169335848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).