3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde

C17H10F8O2 — CID 156782361

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)F)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10F8O2/c18-15(19)27-14-2-1-9(8-26)3-11(14)4-10-5-12(16(20,21)22)7-13(6-10)17(23,24)25/h1-3,5-8,15H,4H2
InChIKeyLHKJOIUQOXDDMZ-UHFFFAOYSA-N
MW398.25 g/mol
LogP5.73
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde (PubChem CID 156782361) has the molecular formula C17H10F8O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde
PubChem CID156782361
Molecular FormulaC17H10F8O2
Molecular Weight398.25 g/mol
Exact Mass398.06
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)F)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10F8O2/c18-15(19)27-14-2-1-9(8-26)3-11(14)4-10-5-12(16(20,21)22)7-13(6-10)17(23,24)25/h1-3,5-8,15H,4H2
InChIKeyLHKJOIUQOXDDMZ-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde
CID 156782366
4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
CID 118801726
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
4-bromo-3-(difluoromethoxy)benzaldehyde
CID 170359480
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475861
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
CID 118071467
3-[(4-chlorophenyl)methoxy]-4-(difluoromethoxy)benzaldehyde
CID 122475460
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile
CID 118831557

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde (CID 156782361) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde is O=Cc1ccc(OC(F)F)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde?
The InChIKey is LHKJOIUQOXDDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F8O2/c18-15(19)27-14-2-1-9(8-26)3-11(14)4-10-5-12(16(20,21)22)7-13(6-10)17(23,24)25/h1-3,5-8,15H,4H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde has a molecular weight of 398.25 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 156782361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).