3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde

C16H10F6O2 — CID 121424163

IUPAC3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde
SMILESO=Cc1ccc(COc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c17-15(18,19)12-3-5-13(6-4-12)24-9-11-2-1-10(8-23)7-14(11)16(20,21)22/h1-8H,9H2
InChIKeyGOTUJEFYTCXETK-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.12
Rot. Bonds4

About 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde

3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde (PubChem CID 121424163) has the molecular formula C16H10F6O2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde
PubChem CID121424163
Molecular FormulaC16H10F6O2
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Name3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde
SMILESO=Cc1ccc(COc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c17-15(18,19)12-3-5-13(6-4-12)24-9-11-2-1-10(8-23)7-14(11)16(20,21)22/h1-8H,9H2
InChIKeyGOTUJEFYTCXETK-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.12
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

3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
CID 122476736
4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmethoxybenzaldehyde
CID 86668560
3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87352883
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
CID 155570792
1-ethyl-2-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509620
2-[(4-hydroxyphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221218
4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]benzaldehyde
CID 139680214
2-(phenoxymethyl)-1,4-bis(trifluoromethyl)benzene
CID 141120008

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde?
The IUPAC name of 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde (CID 121424163) is 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde?
The canonical SMILES for 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde is O=Cc1ccc(COc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde?
The InChIKey is GOTUJEFYTCXETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2/c17-15(18,19)12-3-5-13(6-4-12)24-9-11-2-1-10(8-23)7-14(11)16(20,21)22/h1-8H,9H2.
What are the key properties of 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde?
3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde has a molecular weight of 348.24 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde is sourced from PubChem (CID 121424163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).