3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde

C17H15F4NO2 — CID 122475895

IUPAC3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
SMILESO=Cc1cc(OCCCCF)cc(-c2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C17H15F4NO2/c18-5-1-2-6-24-15-8-12(11-23)7-13(9-15)16-4-3-14(10-22-16)17(19,20)21/h3-4,7-11H,1-2,5-6H2
InChIKeyCMTSWRZABWUVIO-UHFFFAOYSA-N
MW341.30 g/mol
LogP4.71
Rot. Bonds7

About 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde

3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde (PubChem CID 122475895) has the molecular formula C17H15F4NO2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
PubChem CID122475895
Molecular FormulaC17H15F4NO2
Molecular Weight341.30 g/mol
Exact Mass341.10
IUPAC Name3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
SMILESO=Cc1cc(OCCCCF)cc(-c2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C17H15F4NO2/c18-5-1-2-6-24-15-8-12(11-23)7-13(9-15)16-4-3-14(10-22-16)17(19,20)21/h3-4,7-11H,1-2,5-6H2
InChIKeyCMTSWRZABWUVIO-UHFFFAOYSA-N
XLogP4.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
CID 2763359
3-(2,2,2-trifluoroethoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]phenol
CID 146557398
3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
CID 39860875
3,5-bis(4-bromobutoxy)benzaldehyde
CID 121004759
iridium;tris(2-phenyl-5-(trifluoromethyl)pyridine)
CID 173119875
3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde
CID 172651383
3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 172652381
2-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine
CID 70985275
3,5-bis(2-aminoethoxy)benzaldehyde
CID 89220527
3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde
CID 146557286
3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 54273330
3,5-didodecoxybenzaldehyde
CID 23127431

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The IUPAC name of 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde (CID 122475895) is 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde.
What is the SMILES notation for 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The canonical SMILES for 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde is O=Cc1cc(OCCCCF)cc(-c2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The InChIKey is CMTSWRZABWUVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO2/c18-5-1-2-6-24-15-8-12(11-23)7-13(9-15)16-4-3-14(10-22-16)17(19,20)21/h3-4,7-11H,1-2,5-6H2.
What are the key properties of 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde has a molecular weight of 341.30 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 122475895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).