5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde

C17H14F4O3 — CID 126636242

IUPAC5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde
SMILESO=Cc1cc(F)ccc1Oc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C17H14F4O3/c18-13-2-7-16(12(10-13)11-22)24-15-5-3-14(4-6-15)23-9-1-8-17(19,20)21/h2-7,10-11H,1,8-9H2
InChIKeyVPEUOJACBZRKDW-UHFFFAOYSA-N
MW342.29 g/mol
LogP5.15
Rot. Bonds7

About 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde

5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde (PubChem CID 126636242) has the molecular formula C17H14F4O3 and a molecular weight of 342.29 g/mol. Its IUPAC name is 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde
PubChem CID126636242
Molecular FormulaC17H14F4O3
Molecular Weight342.29 g/mol
Exact Mass342.09
IUPAC Name5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde
SMILESO=Cc1cc(F)ccc1Oc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C17H14F4O3/c18-13-2-7-16(12(10-13)11-22)24-15-5-3-14(4-6-15)23-9-1-8-17(19,20)21/h2-7,10-11H,1,8-9H2
InChIKeyVPEUOJACBZRKDW-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.29
LogP ≤ 55.15
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

5-fluoro-2-(3-fluorophenoxy)benzaldehyde
CID 43313270
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
5-fluoro-2-pent-4-ynoxybenzaldehyde
CID 107697828
2-(2,5-difluorophenoxy)-5-fluorobenzaldehyde
CID 63269304
3-(4-fluoro-2-formylphenoxy)propanoic acid
CID 107697641
2-(3-ethylphenoxy)-5-fluorobenzaldehyde
CID 43313054
2-(4-fluorophenoxy)-5-[(methylideneamino)methyl]benzaldehyde
CID 129106181
[4-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 115514513
5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707
2-(2-bromo-4-methoxyphenoxy)-5-fluorobenzaldehyde
CID 104707930
5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326287

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde?
The IUPAC name of 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde (CID 126636242) is 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde.
What is the SMILES notation for 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde?
The canonical SMILES for 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde is O=Cc1cc(F)ccc1Oc1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde?
The InChIKey is VPEUOJACBZRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O3/c18-13-2-7-16(12(10-13)11-22)24-15-5-3-14(4-6-15)23-9-1-8-17(19,20)21/h2-7,10-11H,1,8-9H2.
What are the key properties of 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde?
5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde has a molecular weight of 342.29 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(4,4,4-trifluorobutoxy)phenoxy]benzaldehyde is sourced from PubChem (CID 126636242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).