4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde

C20H8F8O2 — CID 122500654

IUPAC4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C20H8F8O2/c21-13-7-11(1-2-12(13)10-5-16(24)19(26)17(25)6-10)30-20(27,28)18-14(22)3-9(8-29)4-15(18)23/h1-8H
InChIKeyFVMCTSQWANFAMX-UHFFFAOYSA-N
MW432.27 g/mol
LogP6.13
Rot. Bonds5

About 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde

4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde (PubChem CID 122500654) has the molecular formula C20H8F8O2 and a molecular weight of 432.27 g/mol. Its IUPAC name is 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde
PubChem CID122500654
Molecular FormulaC20H8F8O2
Molecular Weight432.27 g/mol
Exact Mass432.04
IUPAC Name4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C20H8F8O2/c21-13-7-11(1-2-12(13)10-5-16(24)19(26)17(25)6-10)30-20(27,28)18-14(22)3-9(8-29)4-15(18)23/h1-8H
InChIKeyFVMCTSQWANFAMX-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 144554068
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorobenzaldehyde
CID 163411255
3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde
CID 86708833
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene
CID 118687154
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde (CID 122500654) is 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde?
The InChIKey is FVMCTSQWANFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F8O2/c21-13-7-11(1-2-12(13)10-5-16(24)19(26)17(25)6-10)30-20(27,28)18-14(22)3-9(8-29)4-15(18)23/h1-8H.
What are the key properties of 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde?
4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde has a molecular weight of 432.27 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 122500654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).