4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol

C22H21F4NO — CID 22387706

IUPAC4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol
SMILESCc1ccc(CCc2c(F)cccc2C(F)(F)F)n1CCc1ccc(O)cc1
InChIInChI=1S/C22H21F4NO/c1-15-5-8-17(27(15)14-13-16-6-10-18(28)11-7-16)9-12-19-20(22(24,25)26)3-2-4-21(19)23/h2-8,10-11,28H,9,12-14H2,1H3
InChIKeyAYOHWPZQODVFJX-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.69
Rot. Bonds6

About 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol

4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol (PubChem CID 22387706) has the molecular formula C22H21F4NO and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol
PubChem CID22387706
Molecular FormulaC22H21F4NO
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol
SMILESCc1ccc(CCc2c(F)cccc2C(F)(F)F)n1CCc1ccc(O)cc1
InChIInChI=1S/C22H21F4NO/c1-15-5-8-17(27(15)14-13-16-6-10-18(28)11-7-16)9-12-19-20(22(24,25)26)3-2-4-21(19)23/h2-8,10-11,28H,9,12-14H2,1H3
InChIKeyAYOHWPZQODVFJX-UHFFFAOYSA-N
XLogP5.69
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol?
The IUPAC name of 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol (CID 22387706) is 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol is Cc1ccc(CCc2c(F)cccc2C(F)(F)F)n1CCc1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol?
The InChIKey is AYOHWPZQODVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO/c1-15-5-8-17(27(15)14-13-16-6-10-18(28)11-7-16)9-12-19-20(22(24,25)26)3-2-4-21(19)23/h2-8,10-11,28H,9,12-14H2,1H3.
What are the key properties of 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol?
4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol has a molecular weight of 391.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol is sourced from PubChem (CID 22387706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).