1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene

C25H21F7O2 — CID 21282141

IUPAC1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene
SMILESFC(F)C(F)(F)Oc1ccc(C(CCCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H21F7O2/c26-23(27)25(31,32)34-20-14-12-18(13-15-20)22(24(28,29)30)11-5-7-17-6-4-10-21(16-17)33-19-8-2-1-3-9-19/h1-4,6,8-10,12-16,22-23H,5,7,11H2
InChIKeyABQMPPQWQOWXOR-UHFFFAOYSA-N
MW486.43 g/mol
LogP8.38
Rot. Bonds10

About 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene

1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene (PubChem CID 21282141) has the molecular formula C25H21F7O2 and a molecular weight of 486.43 g/mol. Its IUPAC name is 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene.

Molecular Properties

Compound Name1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene
PubChem CID21282141
Molecular FormulaC25H21F7O2
Molecular Weight486.43 g/mol
Exact Mass486.14
IUPAC Name1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene
SMILESFC(F)C(F)(F)Oc1ccc(C(CCCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H21F7O2/c26-23(27)25(31,32)34-20-14-12-18(13-15-20)22(24(28,29)30)11-5-7-17-6-4-10-21(16-17)33-19-8-2-1-3-9-19/h1-4,6,8-10,12-16,22-23H,5,7,11H2
InChIKeyABQMPPQWQOWXOR-UHFFFAOYSA-N
XLogP8.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]pyridine
CID 14726689
2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21282128
1-(5-fluoro-4-methylpentyl)-3-phenoxybenzene
CID 151721910
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774
2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine
CID 3053563
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
CID 88526871
1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
CID 25223171
5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
CID 14278582
1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 151813103
1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene?
The IUPAC name of 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene (CID 21282141) is 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene.
What is the SMILES notation for 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene?
The canonical SMILES for 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene is FC(F)C(F)(F)Oc1ccc(C(CCCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene?
The InChIKey is ABQMPPQWQOWXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7O2/c26-23(27)25(31,32)34-20-14-12-18(13-15-20)22(24(28,29)30)11-5-7-17-6-4-10-21(16-17)33-19-8-2-1-3-9-19/h1-4,6,8-10,12-16,22-23H,5,7,11H2.
What are the key properties of 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene?
1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene has a molecular weight of 486.43 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene is sourced from PubChem (CID 21282141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).