3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde

C15H8ClF5O2 — CID 155701750

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde
SMILESO=Cc1c(F)ccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIInChI=1S/C15H8ClF5O2/c16-11-5-9(15(19,20)21)2-4-13(11)23-7-8-1-3-12(17)10(6-22)14(8)18/h1-6H,7H2
InChIKeyNNDUUOILNHYNOQ-UHFFFAOYSA-N
MW350.67 g/mol
LogP5.03
Rot. Bonds4

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde (PubChem CID 155701750) has the molecular formula C15H8ClF5O2 and a molecular weight of 350.67 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde
PubChem CID155701750
Molecular FormulaC15H8ClF5O2
Molecular Weight350.67 g/mol
Exact Mass350.01
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde
SMILESO=Cc1c(F)ccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIInChI=1S/C15H8ClF5O2/c16-11-5-9(15(19,20)21)2-4-13(11)23-7-8-1-3-12(17)10(6-22)14(8)18/h1-6H,7H2
InChIKeyNNDUUOILNHYNOQ-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.67
LogP ≤ 55.03
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

2-chloro-1-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)benzene
CID 91658261
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806
3-[2-chloro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409127
2-chloro-4-(chloromethyl)-1-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 63536063
1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene
CID 89437755
2-chloro-1-[(3-ethenylphenyl)methoxy]-4-(trifluoromethyl)benzene
CID 155146173
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697199
3-(2,4-difluoro-3-formylphenoxy)-2,6-difluorobenzaldehyde
CID 142766285
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde (CID 155701750) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde is O=Cc1c(F)ccc(COc2ccc(C(F)(F)F)cc2Cl)c1F.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde?
The InChIKey is NNDUUOILNHYNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF5O2/c16-11-5-9(15(19,20)21)2-4-13(11)23-7-8-1-3-12(17)10(6-22)14(8)18/h1-6H,7H2.
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde has a molecular weight of 350.67 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2,6-difluorobenzaldehyde is sourced from PubChem (CID 155701750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).