2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol

C25H27F4NO2 — CID 160662347

IUPAC2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
SMILESCCc1cc(CCn2c(C)ccc2CCc2cccc(OC(F)(F)C(F)F)c2)ccc1O
InChIInChI=1S/C25H27F4NO2/c1-3-20-15-19(9-12-23(20)31)13-14-30-17(2)7-10-21(30)11-8-18-5-4-6-22(16-18)32-25(28,29)24(26)27/h4-7,9-10,12,15-16,24,31H,3,8,11,13-14H2,1-2H3
InChIKeyRLVNSDPTKGOJQJ-UHFFFAOYSA-N
MW449.49 g/mol
LogP6.33
Rot. Bonds10

About 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol

2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol (PubChem CID 160662347) has the molecular formula C25H27F4NO2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
PubChem CID160662347
Molecular FormulaC25H27F4NO2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
SMILESCCc1cc(CCn2c(C)ccc2CCc2cccc(OC(F)(F)C(F)F)c2)ccc1O
InChIInChI=1S/C25H27F4NO2/c1-3-20-15-19(9-12-23(20)31)13-14-30-17(2)7-10-21(30)11-8-18-5-4-6-22(16-18)32-25(28,29)24(26)27/h4-7,9-10,12,15-16,24,31H,3,8,11,13-14H2,1-2H3
InChIKeyRLVNSDPTKGOJQJ-UHFFFAOYSA-N
XLogP6.33
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
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2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
CID 70526950
(2R)-1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 11955347
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169
ethyl 2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 88799052
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
1-[3-(trifluoromethoxy)phenyl]hexan-3-ol
CID 64513226
1-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrazole
CID 123966991

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The IUPAC name of 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol (CID 160662347) is 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol.
What is the SMILES notation for 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The canonical SMILES for 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol is CCc1cc(CCn2c(C)ccc2CCc2cccc(OC(F)(F)C(F)F)c2)ccc1O.
What is the InChIKey of 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The InChIKey is RLVNSDPTKGOJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO2/c1-3-20-15-19(9-12-23(20)31)13-14-30-17(2)7-10-21(30)11-8-18-5-4-6-22(16-18)32-25(28,29)24(26)27/h4-7,9-10,12,15-16,24,31H,3,8,11,13-14H2,1-2H3.
What are the key properties of 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol has a molecular weight of 449.49 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol is sourced from PubChem (CID 160662347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).