7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene

C35H32F18O4 — CID 18393330

IUPAC7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene
SMILESCCCCCCCCc1ccc(-c2cc3ccc(OC[C@@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c(F)c2F)cc1
InChIInChI=1S/C35H32F18O4/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)25-15-22-13-14-24(16-26(22)28(38)27(25)37)55-18-23(36)17-54-19-29(39,40)56-34(50,51)35(52,53)57-33(48,49)31(43,44)30(41,42)32(45,46)47/h9-16,23H,2-8,17-19H2,1H3/t23-/m0/s1
InChIKeyCFDZXSWVEHZXNH-QHCPKHFHSA-N
MW858.60 g/mol
LogP12.66
Rot. Bonds22

About 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene

7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene (PubChem CID 18393330) has the molecular formula C35H32F18O4 and a molecular weight of 858.60 g/mol. Its IUPAC name is 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene.

Molecular Properties

Compound Name7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene
PubChem CID18393330
Molecular FormulaC35H32F18O4
Molecular Weight858.60 g/mol
Exact Mass858.20
IUPAC Name7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene
SMILESCCCCCCCCc1ccc(-c2cc3ccc(OC[C@@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c(F)c2F)cc1
InChIInChI=1S/C35H32F18O4/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)25-15-22-13-14-24(16-26(22)28(38)27(25)37)55-18-23(36)17-54-19-29(39,40)56-34(50,51)35(52,53)57-33(48,49)31(43,44)30(41,42)32(45,46)47/h9-16,23H,2-8,17-19H2,1H3/t23-/m0/s1
InChIKeyCFDZXSWVEHZXNH-QHCPKHFHSA-N
XLogP12.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.60
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene?
The IUPAC name of 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene (CID 18393330) is 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene.
What is the SMILES notation for 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene?
The canonical SMILES for 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene is CCCCCCCCc1ccc(-c2cc3ccc(OC[C@@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c(F)c2F)cc1.
What is the InChIKey of 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene?
The InChIKey is CFDZXSWVEHZXNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H32F18O4/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)25-15-22-13-14-24(16-26(22)28(38)27(25)37)55-18-23(36)17-54-19-29(39,40)56-34(50,51)35(52,53)57-33(48,49)31(43,44)30(41,42)32(45,46)47/h9-16,23H,2-8,17-19H2,1H3/t23-/m0/s1.
What are the key properties of 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene?
7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene has a molecular weight of 858.60 g/mol, XLogP of 12.66, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-fluoropropoxy]-1,2-difluoro-3-(4-octylphenyl)naphthalene is sourced from PubChem (CID 18393330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).