4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol

C22H22F3NO — CID 22387657

IUPAC4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
SMILESCc1ccc(CCc2ccccc2C(F)(F)F)n1CCc1ccc(O)cc1
InChIInChI=1S/C22H22F3NO/c1-16-6-10-19(26(16)15-14-17-7-12-20(27)13-8-17)11-9-18-4-2-3-5-21(18)22(23,24)25/h2-8,10,12-13,27H,9,11,14-15H2,1H3
InChIKeyXNCBWCUNQORZLY-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.55
Rot. Bonds6

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

4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol (PubChem CID 22387657) has the molecular formula C22H22F3NO and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
PubChem CID22387657
Molecular FormulaC22H22F3NO
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
SMILESCc1ccc(CCc2ccccc2C(F)(F)F)n1CCc1ccc(O)cc1
InChIInChI=1S/C22H22F3NO/c1-16-6-10-19(26(16)15-14-17-7-12-20(27)13-8-17)11-9-18-4-2-3-5-21(18)22(23,24)25/h2-8,10,12-13,27H,9,11,14-15H2,1H3
InChIKeyXNCBWCUNQORZLY-UHFFFAOYSA-N
XLogP5.55
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The IUPAC name of 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol (CID 22387657) is 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol is Cc1ccc(CCc2ccccc2C(F)(F)F)n1CCc1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The InChIKey is XNCBWCUNQORZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO/c1-16-6-10-19(26(16)15-14-17-7-12-20(27)13-8-17)11-9-18-4-2-3-5-21(18)22(23,24)25/h2-8,10,12-13,27H,9,11,14-15H2,1H3.
What are the key properties of 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol has a molecular weight of 373.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol is sourced from PubChem (CID 22387657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).