1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene

C27H43F5O2 — CID 153155004

IUPAC1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
SMILESCCC(COCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C27H43F5O2/c1-2-25(34-22-24-18-14-13-15-19-24)23-33-21-17-12-10-8-6-4-3-5-7-9-11-16-20-26(28,29)27(30,31)32/h13-15,18-19,25H,2-12,16-17,20-23H2,1H3
InChIKeyWBFJSQUPKIUSAO-UHFFFAOYSA-N
MW494.63 g/mol
LogP9.27
Rot. Bonds21

About 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene

1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene (PubChem CID 153155004) has the molecular formula C27H43F5O2 and a molecular weight of 494.63 g/mol. Its IUPAC name is 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
PubChem CID153155004
Molecular FormulaC27H43F5O2
Molecular Weight494.63 g/mol
Exact Mass494.32
IUPAC Name1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
SMILESCCC(COCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C27H43F5O2/c1-2-25(34-22-24-18-14-13-15-19-24)23-33-21-17-12-10-8-6-4-3-5-7-9-11-16-20-26(28,29)27(30,31)32/h13-15,18-19,25H,2-12,16-17,20-23H2,1H3
InChIKeyWBFJSQUPKIUSAO-UHFFFAOYSA-N
XLogP9.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
CID 126585963
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
CID 126586651
1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
CID 126561997

Frequently Asked Questions

What is the IUPAC name of 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene?
The IUPAC name of 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene (CID 153155004) is 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene.
What is the SMILES notation for 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene?
The canonical SMILES for 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene is CCC(COCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene?
The InChIKey is WBFJSQUPKIUSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F5O2/c1-2-25(34-22-24-18-14-13-15-19-24)23-33-21-17-12-10-8-6-4-3-5-7-9-11-16-20-26(28,29)27(30,31)32/h13-15,18-19,25H,2-12,16-17,20-23H2,1H3.
What are the key properties of 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene?
1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene has a molecular weight of 494.63 g/mol, XLogP of 9.27, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene is sourced from PubChem (CID 153155004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).