4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde

C18H11ClF8O2 — CID 139490433

IUPAC4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde
SMILESCCc1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2Cl)cc(F)c(C=O)c1F
InChIInChI=1S/C18H11ClF8O2/c1-2-9-11(6-14(20)12(7-28)15(9)21)10-4-3-8(5-13(10)19)16(29,17(22,23)24)18(25,26)27/h3-7,29H,2H2,1H3
InChIKeyZYQKPCGOXIEQMZ-UHFFFAOYSA-N
MW446.72 g/mol
LogP5.97
Rot. Bonds4

About 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde

4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde (PubChem CID 139490433) has the molecular formula C18H11ClF8O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde
PubChem CID139490433
Molecular FormulaC18H11ClF8O2
Molecular Weight446.72 g/mol
Exact Mass446.03
IUPAC Name4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde
SMILESCCc1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2Cl)cc(F)c(C=O)c1F
InChIInChI=1S/C18H11ClF8O2/c1-2-9-11(6-14(20)12(7-28)15(9)21)10-4-3-8(5-13(10)19)16(29,17(22,23)24)18(25,26)27/h3-7,29H,2H2,1H3
InChIKeyZYQKPCGOXIEQMZ-UHFFFAOYSA-N
XLogP5.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde?
The IUPAC name of 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde (CID 139490433) is 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde.
What is the SMILES notation for 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde?
The canonical SMILES for 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde is CCc1c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2Cl)cc(F)c(C=O)c1F.
What is the InChIKey of 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde?
The InChIKey is ZYQKPCGOXIEQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF8O2/c1-2-9-11(6-14(20)12(7-28)15(9)21)10-4-3-8(5-13(10)19)16(29,17(22,23)24)18(25,26)27/h3-7,29H,2H2,1H3.
What are the key properties of 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde?
4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde has a molecular weight of 446.72 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde is sourced from PubChem (CID 139490433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).